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  • 1985-1989  (1,301)
  • 1950-1954
  • 1988  (1,301)
  • Analytical Chemistry and Spectroscopy  (1,301)
  • 1
    Electronic Resource
    Electronic Resource
    (18O)quinolinic acid: Its esterification without back exchange for use as internal standard in the quantification of brain and CSF quinolinic acid (1988)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 15 (1988), S. 291-293 
    Details
    ISSN: 0887-6134
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: In the process of developing a high-sensitivity negative chemical ionization gas chromatographic/mass spectrometric assay for brain and cerebrospinal fluid (CSF) levels of quinolinic acid (QUIN, 2,3-pyridine dicarboxylic acid), (18O4)QUIN was prepared. Its properties as an internal standard were compared with those of the structural isomer 2,4-pyridine decarboxylic acid (2,4-PDC) previously used by others. All oxygen atoms in QUIN were labeled by heating in 3N HCl/(18O)water for 48 h at 80°C. Back-exchange of (18O4)QUIN was prevented during derivatization to an electron-capturing dihexafluoropropanol ester by using trifluoroacetylimidazole as catalyst instead of perfluroacyl anhydrides. When mixtures of QUIN and (18O4)QUIN and/or 2,4-PDC were followed through a procedure to isolate and quantify brain and CSF QUIN, the variability in the ratio of QUIN:2,4-PDC was greater than for QUIN:(18O)QUIN. We conclude that (18O)QUIN is the preferred internal standard in gas chromatographic/mass spectrometric quantification of brain and CSF QUIN, and that (18O)-labeled carboxylic acids may be esterified effectively without back-exchange using acylimidazole reagents.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/bms.1200150509
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  • 2
    Electronic Resource
    Electronic Resource
    252CF plasma desorption mass spectrometry of a polycyclic peptide antibiotic, Nisin (1988)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 15 (1988), S. 305-310 
    Details
    ISSN: 0887-6134
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The polycyclic peptide antibiotic, Nisin, has been analysed by plasma desorption mass spectrometry using two different sample preparation techniques and two versions of the commercial plasma desorption mass spectrometer, and a prototype with high resolving power. The spectra obtained allow identification of a major component and two minor analogues. Extensive fragmentation is observed in samples prepared by the electrospray technique, whereas only ions indicating the molecular weight are produced when the sample is adsorbed on nitrocellulose.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/bms.1200150602
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  • 3
    Electronic Resource
    Electronic Resource
    Automated measurement of 13C enrichment in carbon dioxide derived from submicromole quantities of L-(1-13C)-leucine (1988)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 15 (1988), S. 369-374 
    Details
    ISSN: 0887-6134
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The 13C enrichment of the carboxyl carbon of leucine was measured by isotope ratio mass spectrometry after conversion to CO2 by reaction with ninhydrin in a Vacutainer and cryogenic purification using the Finnigan MAT Breath Gas Analysis System designed for processing 13C breath test samples. The sources of error which arise with submicromole samples are examined and corrections provided for suboptimal mass spectrometer signals and contamination of the evolved CO2 with CO2 from the reaction medium. The main limitations to the accuracy and precision of the method are not instrumental but arise from the contamination with residual CO2 in the reaction medium, and this sets a lower limit of around 0.25 μmol leucine on the practical sample size. This is an improvement of about five-fold on the previous manual method of CO2 isolation.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/bms.1200150704
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  • 4
    Electronic Resource
    Electronic Resource
    The fragmentation of methyl abscisate and its 2E isomer in methane positive and negative chemical ionization mass spectrometry (1988)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 15 (1988), S. 375-387 
    Details
    ISSN: 0887-6134
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The fragmentation pathways of methyl abscisate and its 2E isomer in methane positive ion chemical ionization (PICI) and methane negative ion chemical ionization (NICI) mass spectrometry have been elucidated using isotopically labelled analogues. It is shown that in PICI the most abundant ions are formed by the loss of water, methanol, both methanol and water and of methyl formate. The PICI mass spectrum of methyl 2E abscisate differs significantly in that the loss of water is much less important. In NICI, the most abundant ions from methyl abscisate are due to the molecular anion, [M - H2O]- and [M - CH3OH]-. It is shown, however, that the methyl ester methyl is not lost in this last fragmentation. Two other significant ions contain the side chain and the ring of methyl abscisate, respectively. In contrast, the NICI mass spectrum of methyl 2E abscisate differs principally in showing an abundant loss of a hydrogen atom.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/bms.1200150705
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  • 5
    Electronic Resource
    Electronic Resource
    Bacteriophage endoglycanases and desorption chemical ionization mass spectrometry (DCI-MS) to sequence bacterial antigens (1988)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 15 (1988), S. 459-460 
    Details
    ISSN: 0887-6134
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/bms.1200150808
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  • 6
    Electronic Resource
    Electronic Resource
    Evaluation of the quantitative analysis of a steroid sulphate using fast atom bombardment and tandem mass spectrometry (1988)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 15 (1988), S. 99-104 
    Details
    ISSN: 0887-6134
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Dehydroepiandrosterone sulphate (DHAS) has been quantified in human blood serum by fast atom bombardment (FAB)/tandem mass spectrometry of immunoadsorption extracts. FAB of DHAS yielded abundant ions corresponding to the intact steroid sulphate; these were selected by a double-focusing mass spectrometer prior to collisionally activated decomposition in a quadrupole collision cell and mass analysis by a quadrupole mass filter. [HSO4]- (m/z 97) was the sole prominent daughter ion. For quantitative analyses the quadrupole mass filter was set to transmit m/z 97 and a narrow-range magnet scan yielded a spectrum of parents, including m/z 367 and 369, corresponding to DHAS and the (2H2)-analogue (used as internal standard), respectively. Serum concentrations by this procedure were in good agreement with data obtained by gas chromatographic/mass spectrometric analyses of DHA heptafluorobutyrate, formed by direct derivatization of the steroid sulphate.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/bms.1200150207
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  • 7
    Electronic Resource
    Electronic Resource
    A systematic study of instrumental parameters affecting electron capture negative ion mass spectra (1988)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 15 (1988), S. 659-667 
    Details
    ISSN: 0887-6134
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The problem of reproducing electron capture negative ion mass spectra has been addressed by studying parameters that affect negative ion abundance on a Hewlett Packard 5985B mass spectrometer. Parameters affecting negative ion formation in the ion source, such as ion source temperature, pressure, sample concentration and electron energy, were studied in conjunction with the effect of lenses used to extract and transmit ions to the quadruples. From these experiments, it was found that, in addition to ion source temperature, the ion focus potential has the most dramatic effect on the abundance of molecular ions relative to fragment ions like Cl-. With proper control, it was found that the relative abundance of ions from decafluorotriphenylphosphine could be reproduced over a period of one year.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/bms.1200151204
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  • 8
    Electronic Resource
    Electronic Resource
    Determination of melatonin by GC-MS: Problems with solid phase extraction (SPE) columns (1988)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 15 (1988), S. 677-679 
    Details
    ISSN: 0887-6134
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/bms.1200151206
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  • 9
    Electronic Resource
    Electronic Resource
    Synthesis of deuterium-labelled elliptinium and its use in metabolic studies (1988)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 15 (1988), S. 243-247 
    Details
    ISSN: 0887-6134
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The 9-hydroxy-2-(U-2H3) methylellipticinium acetate (elliptinium) was synthesized with an isotopic purity of at least 96%. The structure was confirmed by proton nuclear magnetic resonance and direct probe fast atom bombardment mass spectrometry. A mixture of elliptinium and its deuterated analogue was administered intravenously to rats. In urine, after analysis by liquid chromatography/mass spectrometry (LC/MS), unchanged drug and N-acetylcysteinylelliptinium were found. In bile, after ion-pair extraction and LC/MS, the glutathionyl-elliptinium was found in addition to the parent drug and the N-acetylcysteine adduct.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/bms.1200150502
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  • 10
    Electronic Resource
    Electronic Resource
    Collisional spectroscopy as a screening procedure for the determination of 2-(2-furoyl)-4(5)-(2-furanyl)-1H-imidazole from acid hydrolysis of B-poly(L-Lysine) and B-albumin (1988)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 15 (1988), S. 7-11 
    Details
    ISSN: 0887-6134
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The direct determination of 2-(2-furoyl)-4(5)-(2-furanyl)-1H-imidazole (FFI), present in the acid hydrolysis products of B-poly(L-lysine) and B-albumin and which appears to be a key intermediate in the physicochemical changes occurring during the incubation of protein with glucose, has been carried out by collisional spectroscopy, using a commercial double-focusing, reverse-geometry mass spectrometer and without any sample derivatization and chromatographic separation procedures.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/bms.1200150103
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  • 11
    Electronic Resource
    Electronic Resource
    A gas chromatographic/mass spectrometric screening, confirmation, and quantification method for estrogenic compounds (1988)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 15 (1988), S. 45-56 
    Details
    ISSN: 0887-6134
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A method is described for the screening, quantification and confirmation of a variety of estronenic substances in animal tissues. A solid-phase extraction technique combined with a liquid/liquid extraction allows for rapid sample preparation and high throughput for the following compounds in bovine liver, muscle and kidney: diethylstilbestrol, dienestrol, hexestrol, zeranol, taleranol, zearalanone, zearalenone, zearalenol, estradiol and estriol. Gas chromatography/mass spectrometry and selected ion monitoring is used for the determination with detection limits ranging from 50 to 150 ppt.
    Additional Material: 9 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/bms.1200150107
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  • 12
    Electronic Resource
    Electronic Resource
    A. M. Krstulovic (Ed.) Quantitative analysis of catecholamines and related compounds Ellis Horwood Limited, 1986 Chichester, England. pp 384 ISBN 0-85312-824-3 (1988)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 15 (1988), S. 411-411 
    Details
    ISSN: 0887-6134
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/bms.1200150709
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  • 13
    Electronic Resource
    Electronic Resource
    Constituents of Justicia pectoralis Jacq. 2. gas chromatography/mass spectrometry of simple coumarins, 3-phenylpropionic acids and their hydroxy and methoxy derivativesPart 1: Ref. 2. (1988)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 15 (1988), S. 413-417 
    Details
    ISSN: 0887-6134
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The analysis of extracts from the South American plant Justicia pectoralis Jacq. permitted the identification, among other compounds, of coumarin, dihydrocoumarin, umbelliferone and 3-(2-hydroxyphenyl)propionic acid by gas chromatography/mass spectrometry (GC/MS); the acids and phenolic compounds were derivatized with diazomethane. GC/MS of simple coumarins, phenylpropionic acids and their hydroxylated isomers was performed after derivatization through methylation and trimethylsilylation; these results may be useful for the identification and quantification of these compounds in other biological materials.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/bms.1200150802
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  • 14
    Electronic Resource
    Electronic Resource
    A study of the positive and negative ion fast atom bombardment mass spectra of α-amino acids (1988)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 15 (1988), S. 419-427 
    Details
    ISSN: 0887-6134
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The fast atom bombardment mass spectra of 24 α-amino acids have been studied. These include the mass spectra as well as the metastable ion MI and collisional activation CA spectra of [M + H]+ and [M - H]- ions. The extent of the common neutral losses as NH3, H2O and CO2H2 in the positive ion spectra is governed by the nature of the side chain. The relationship between the fragmentation behaviour of the negative ions and the presence of particular functional groups is less obvious. Mixtures of amino acids in glycerol show pronounced surface effects.
    Additional Material: 6 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/bms.1200150803
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  • 15
    Electronic Resource
    Electronic Resource
    Continuous flow fast atom bombardment liquid chromatography/mass spectrometry: Studies involving conventional bore liquid chromatography with simultaneous ultraviolet detection (1988)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 15 (1988), S. 179-182 
    Details
    ISSN: 0887-6134
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A conventional bore liquid chromatograph has been interfaced to quadrupole and magnetic sector mass spectrometers configured for fast atom bombardment ionization via a continuous flow FAB probe. It is shown that post-column addition of FAB matrix and in-line ultraviolet detection facilities do not significantly compromise chromatographic integrity and that high quality mass spectra are obtainable from such FAB LC/MS studies.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/bms.1200150310
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  • 16
    Electronic Resource
    Electronic Resource
    Rapid identification of drug metabolites with tandem mass spectrometry (1988)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 15 (1988), S. 193-204 
    Details
    ISSN: 0887-6134
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A method which involves the use of tandem mass spectrometry (MS/MS) for the identification of drug metabolites has been demonstrated with a triple quadrupole mass spectrometer. The method is based on the fact that metabolites usually retain various substructures of the original drug molecule. MS/MS is capable of rapidly identifying molecules with characteristic substructures without prior separation. It is shown that this method makes it possible to postulate possible drug metabolite structures rapidly and systematically without the use of standards. The MS/MS method, as it was applied to the identification of the metabolites of a new antiepileptic drug, zonisamide, is discussed. In this case it was possible to identify isomeric metabolites due to their differences in vaporization times off the probe and their different daughter spectra. The complementary uses of the neutral loss and parent scans for the determination of the site of metabolism is demonstrated. A new figure of merit, the limit of identification, is introduced. The amount of the epoxide metabolite of carbamazepine necessary for its reliable identification in urine was shown to be 0.4 ng/μl. The application of various techniques to confirm preliminary findings with this MS/MS method are described.
    Additional Material: 12 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/bms.1200150403
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  • 17
    Electronic Resource
    Electronic Resource
    Chemical ionization mass spectra of high molecular weight, biologically active compounds produced following supercritical fluid chromatography (1988)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 15 (1988), S. 239-242 
    Details
    ISSN: 0887-6134
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/bms.1200150409
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  • 18
    Electronic Resource
    Electronic Resource
    Self-chemical ionization Fourier transform ion cyclotron resonance mass spectrometry: Identification and characterization of modified and unmodified bases and nucleosides (1988)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 15 (1988), S. 529-534 
    Details
    ISSN: 0887-6134
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Self-chemical ionization Fourier transform ion cyclotron resonance (FT-ICR) mass spectra are reported for bases, nucleosides, and alkylated and exocyclic adducts of bases and nucleosides. The technique always produces a protonated molecular ion and in the majority of cases this is a single, intense peak. Analysis of a base mixture and a nucleoside mixture demonstrates the technique as an excellent method to identify the constituent compounds qualitatively. The high resolution capabilities and tandem mass spectrometric techniques (msn) in FT-ICR are discussed with respect to developing the technique as a future method to identify and characterize nucleic acid constituents, specifically adducts.
    Additional Material: 10 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/bms.1200151004
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  • 19
    Electronic Resource
    Electronic Resource
    Analysis of sub-microgram quantities of nucleotides by fast atom bombardment mass spectrometry (1988)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 15 (1988), S. 547-551 
    Details
    ISSN: 0887-6134
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Nucleotides of the structure P1,Pn-di(adenosine-5′)-n-phosphate (n = di- through penta-) in the form of salts, and P1,P4-di(guanosine-5′)tetraphosphate sodium salt have been analyzed by fast atom bombardment (FAB) mass spectrometry. A 0.2 molar solution of p-toluenesulfonic acid in glycerol has been evaluated as a matrix. In this matrix, the metal ions of the nucleotide salts are readily exchanged for protons, resulting in a simple spectrum with only one peak in the molecular ion region corresponding to the free phosphoric acid of the nucleotide plus or minus a proton (positive or negative mode), instead of the multiplicity of peaks arising from a series of metal and matrix adduct ions found with glycerol as matrix. The detection limit for analytes using this matrix is improved by a factor of ten compared to glycerol alone. It appears that the high acidity and the surfactant properties of p-toluenesulfonic acid both contribute to this result. Useful spectra are obtained from 250 ng of each of the above mentioned nucleotides, with the detection limit being somewhat lower in the positive mode. However, both positive and negative FAB spectra are useful and the results are complementary.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/bms.1200151007
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  • 20
    Electronic Resource
    Electronic Resource
    Location of double bonds in polyenic long-chain carboxylic acids containing a conjugated diene unitPresented in part at the 10th International Mass Spectrometry Conference, Swansea, UK, 9-13 September 1985. (1988)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 15 (1988), S. 1-6 
    Details
    ISSN: 0887-6134
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The electron impact mass spectra of poly(trimethylsiloxy) derivatives of polyenic long-chain carboxylic acids containing a conjugated diene unit clearly locate all double bonds. Abundant, diagnostic fragment ions arise from cleavage of the bonds at the positions of the original double bonds, combined with loss of a molecule of trimethylsilanol for every two vicinal trimethylsiloxy groups, with the exception of similar ions formed by rupture of an original conjugated double bond and containing the other conjugated double bond, which are weak or absent. The method was applied to several alkadienoic, alkatrienoic and alkatetraenoic acids containing a conjugated diene unit.
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/bms.1200150102
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  • 21
    Electronic Resource
    Electronic Resource
    Chemical modification in mass spectrometry IV - 2-alkenyl-4,4-dimethyloxazolines as derivatives for the double bond location of long-chain olefinic acids (1988)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 15 (1988), S. 33-44 
    Details
    ISSN: 0887-6134
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Long-chain unsaturated fatty acids (UFA) can easily be converted on a microgram scale to the corresponding 2-alkenyl-4,4-dimethyloxazolines by condensation with 2-amino-2-methylpropanol (AMP). These modified molecules with a ‘hidden’ carboxyl group have been proved to be a class of useful derivatives for gas chromatography/mass spectrometry (GC/MS) of UFA mixtures. While possessing very good GC characteristics, the title compounds show regular, well-recognizable diagnostic ion peaks of the double bond position in the chain. Detailed description of the method as well as electron impact (E1) mass spectra of derivatives resulting from mono-, di and polyenoic (maximally containing six double bonds) acids are presented.
    Additional Material: 5 Ill.
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    URL: http://dx.doi.org/10.1002/bms.1200150106
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  • 22
    Electronic Resource
    Electronic Resource
    Stereoselectivity of the 4-hydroxylation of debrisoquine in man, detected by gas chromatography/mass spectrometry1 (1988)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 15 (1988), S. 63-66 
    Details
    ISSN: 0887-6134
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A stable isotope assay for the quantification of debrisoquine (1) and its major urinary metabolite 4-hydroxydebrisoquine (2) is described. The method consists of extractive derivatization of 1 and 2 by use of 1,3-diketones, chiral derivatization of the 4-hydroxy group of 2, and gas chromatography/negative ion chemical ionization mass spectrometry in the presence of deuterated analogues of 1 and 2. In comparison with synthetic R-(-)-2 and S-(+)-2 it is shown that in vivo benzylic 4-hydroxylation of 1 is highly stereoselective, leading predominantly to S-(+)-4-hydroxydebrisoquine (enantiomeric excess ≥90%).
    Additional Material: 1 Ill.
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    URL: http://dx.doi.org/10.1002/bms.1200150202
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  • 23
    Electronic Resource
    Electronic Resource
    Linked scan investigation of peptide degradation initiated by liquid secondary ion mass spectrometry (1988)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 15 (1988), S. 75-77 
    Details
    ISSN: 0887-6134
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: [MH]+ ions of peptides are degraded in one step to acyl ions, indicating the presence of different [MH]+ species. In contrast to protons, cations are added mainly at the carboxylate function of a peptide zwitterion. These species are degraded by loss of the C-terminal amino acid in the form of CO and an imine.
    Additional Material: 3 Ill.
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    URL: http://dx.doi.org/10.1002/bms.1200150204
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  • 24
    Electronic Resource
    Electronic Resource
    Quantitative determination of arsenocholine and acetylarsenocholine in aquatic organisms using pyrolysis and gas chromatography/mass spectrometry (1988)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 15 (1988), S. 67-74 
    Details
    ISSN: 0887-6134
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A method for qualitative and quantitative analysis of trace amounts of quaternary organoarsenicals such as arsenocholine and acetylarsenocholine has been developed. The method is based on pyrolysis, gas chromatography/mass spectrometry and use of deuterium-labelled internal standards. Arsenocholine and acetylarsenocholine have been estimated in fish from arsenic-polluted brackish water and compared with the same species of fish from unpolluted water. The investigation also includes some fish and crustacea from marine water. The presence of arsenocholine and acetylarsenocholine in different aquatic organisms indicate the existence of a general metabolic pathway for these compounds in aquatic ecosystems.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/bms.1200150203
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  • 25
    Electronic Resource
    Electronic Resource
    Fast atom bombardment and tandem mass spectrometry for structure determination: Remote site fragmentation of steroid conjugates and bile salts (1988)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 15 (1988), S. 89-98 
    Details
    ISSN: 0887-6134
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A series of 35 steroid conjugates (sulfates and glucuronides) and bile salts were investigated by using fast atom bombardment and tandem mass spectrometry. Collisional activation of the [M - H]- anions of sulfate conjugates and bile salts predominantly yields fragment ions arising by reactions occurring remote from the charge site. These reactions are sometimes sensitive to differences in stereochemistry at positions remote from the charge site and are useful for positional isomer differentiation. On the other hand, collisional activation of the [M - H]- anions of the glucouronide conjugates leads primarily to charge-driven fragementations.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/bms.1200150206
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  • 26
    Electronic Resource
    Electronic Resource
    Gas chromatography/mass spectrometry and gas chromatography/mass spectrometry/mass spectrometry of methyl ester/methoxime/trimethylsilyl ether derivatives of thromboxanes (1988)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 15 (1988), S. 139-142 
    Details
    ISSN: 0887-6134
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Electron impact mass spectra of methyl ester/methoxime/trimethylsilyl ether derivatives of thromboxane B2 (TxB2) and 2,3-dinor-TxB2 and methyl ester/trimethylsilyl ether derivative of 11-dehydro-TxB2 are presented. Additionally, the derivatives of (2H4)-thromboxanes and methyl ester (2H3)-methoxime/trimethylsilyl ether derivatives of TxB2 and 2,3-dinor-TxB2 and (2H3)-methyl ester/trimethylsilyl ether derivative of 11-dehydro-TxB2 were investigated. Collision-induced dissociation mass spectra of the most intense parent ion in the high-mass region were taken. Collisionally activated decomposition mass spectra of the [C(12)-C(20)]+ ion of TxB2 and 2,3-dinor-TxB2 show an intense but not specific daughter ion, whereas the collison-induced dissociation mass spectrum of the [M - (C(16)-C(20)]+ ion of 11-dehydro-TxB2 results in the formation of numerous daughter ions.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/bms.1200150304
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  • 27
    Electronic Resource
    Electronic Resource
    M. E. Rose Specialist periodical report mass spectrometry vol. 8. Royal Society of Chemistry (1988)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 15 (1988), S. 183-183 
    Details
    ISSN: 0887-6134
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/bms.1200150311
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  • 28
    Electronic Resource
    Electronic Resource
    Masthead (1988)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 15 (1988) 
    Details
    ISSN: 0887-6134
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/bms.1200150401
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  • 29
    Electronic Resource
    Electronic Resource
    C. J. McNeal (Editor). Mass spectrometry in the analysis of large molecules. J. Wiley & Sons Ltd, Chichester ISBN 0-471-91262-X. Price £ 26.50 (1988)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 15 (1988), S. 183-184 
    Details
    ISSN: 0887-6134
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/bms.1200150313
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  • 30
    Electronic Resource
    Electronic Resource
    Mass spectral analysis of some derivatives and in vitro metabolites of steviol, the aglycone of the natural sweeteners, stevioside, rebaudioside a, and rubusosidePart XII in the series “Potential Sweetening Agents of Plant Origin”. For part XI, see ref. (1). (1988)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 15 (1988), S. 211-222 
    Details
    ISSN: 0887-6134
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Steviol (ent-13-hydroxykaur-16-en-19-oic acid), the aglycone of various plant-derived glycoside sweeteners consumed by human populations, is known to be mutagenic toward Salmonella typhimurium strain TM677 when metabolically activated using a 9000 × g supernatant fraction derived from the liver of Aroclor 1254-pretreated rats. Mass spectral analysis of this diterpenoid and some analogs revealed characteristic patterns reflecting differential stereochemistry at the C/D rings and variations in the nature of the substituents present. Such information has been used to help identify several in vitro metabolites of steviol in conditions known to produce a mutagenic response, when analyzed by human populations, is known to be mutagenic toward Salmonella typhimurium strain TM677 when metabolically be allylic oxidation and epoxidation. 15-Oxosteviol, a product of oxidation of the major steviol metabolite, 15α-hydroxysteviol, was found to be a direct-acting mutagen.
    Additional Material: 10 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/bms.1200150405
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  • 31
    Electronic Resource
    Electronic Resource
    Positive ion fast atom bombardment mass spectrometry of reductively pyridylaminated maltooligosaccharides and its application to α-amylase assay (1988)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 15 (1988), S. 233-237 
    Details
    ISSN: 0887-6134
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Positive ion fast atom bombardment mass spectra of maltooligosaccharides reductively aminated with 2-aminopyridine (Gn-AP) contain abundant [M + H]+ ions. Determination of G2-AP and G3-AP produced from G5-AP by the action of α-amylases, based on the abundance of their [M + H]+ ions relative to that of cellobiose reductively aminated with 2-amino-6-methylpyridine as the internal standard, allowed rapid and reproducible assay of these enzymes. It was advantageous for clinical investigation that the proportion of pancreatic and salivary α-amylase activities could be determined.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/bms.1200150408
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  • 32
    Electronic Resource
    Electronic Resource
    Automated profiling of urinary organic acids by dual-column gas chromatography and gas chromatography/mass spectrometry (1988)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 15 (1988), S. 311-322 
    Details
    ISSN: 0887-6134
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A multi-stage screening and identification scheme for the diagnosis of inborn errors in amino acid, fatty acid, carbohydrate and intermediary metabolism is described. The method is based on a computerized analysis of data obtained with dual-column gas chromatography/FID (GC/FID) and gas chromatography/mass spectrometry (GC/MS) profiling of urinary organic acids. It involves: (1) isolation of the compounds by solvent or solid-phase extraction; (2) conversion into trimethylsilyl (TMS) or TMS-oxime derivatives; (3) GC/FID analysis on SE-52 and OV-1701 capillary columns; (4) tentative identification by comparing the methylene unit (MU) values on both columns with a user-built library of reference compounds; (5) quantitative evaluation of the excretion profile; and (6) analysis by GC/MS of samples with an abnormal profile using an automated peak identification programme.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/bms.1200150603
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    Electronic Resource
    H. E. Duckworth, R. C. Barber & V. S. Venkatasubramanian Mass spectroscopy, 2nd edn. Cambridge University Press, ISBN 0 52, 23294 5 Price £35.00, $69.50 (1988)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 15 (1988), S. 357-357 
    Details
    ISSN: 0887-6134
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/bms.1200150609
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  • 34
    Electronic Resource
    Electronic Resource
    Mass spectral studies of the carboxylic acid ionophore antibiotic griseochelin and its derivatives (1988)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 15 (1988), S. 359-363 
    Details
    ISSN: 0887-6134
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The electron impact (EI) mass spectra (75 eV) of the new carboxylic acid ionophore griseochelin and some of its derivatives are discussed. The mass spectral fragmentation was studied using exact mass measurements and deuterium labelling. Furthermore, the negative ion mass spectra (2-4 eV) of these compounds are compared with their EI mass spectra.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/bms.1200150702
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  • 35
    Electronic Resource
    Electronic Resource
    Masthead (1988)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 2 (1988) 
    Details
    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180020101
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  • 36
    Electronic Resource
    Electronic Resource
    Diary (1988)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 2 (1988), S. i 
    Details
    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180020102
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  • 37
    Electronic Resource
    Electronic Resource
    Identification and substructure analysis of oligosaccharide chains derived from glycoproteins by computer retrieval of high-resolution 1H-NMR spectra (1988)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 2 (1988), S. 11-27 
    Details
    ISSN: 0886-9383
    Keywords: Oligosaccharides ; Glycoproteins ; Identification ; Substructure analysis ; High-resolution ; 1H-NMR spectra ; Computer retrieval ; Reproducibility ; Chemical shifts ; Similarity index ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Based on a statistical model of the reproducibility of NMR spectral features, a system for computer retrieval of high-resolution 1H-NMR spectra of glycoprotein carbohydrates has been developed. For corresponding peaks in an unknown and a reference spectrum, a similarity index based on the reproducibility of the chemical shifts is calculated. In addition, a second similarity index, based on the probability distribution of the percentage of non-matching peaks, has been developed. From these two similarity indices, a combined similarity index using the recall-reliability function as the optimizing criterion has been derived.First results indicate that the ‘1H-NMR reproducibility-based retrieval’ (‘1HRR’) system offers good perspectives for both identification and substructure analysis.
    Additional Material: 12 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180020104
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  • 38
    Electronic Resource
    Electronic Resource
    Chance classifications by non-parametric linear discriminant functions (1988)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 2 (1988), S. 1-10 
    Details
    ISSN: 0886-9383
    Keywords: Linear discriminant functions ; Pattern recognition ; Monte Carlo simulations ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: In applications of pattern recognition techniques to problems in chemical fingerprinting, only limited knowledge about the underlying statistical distribution of the data is generally available. This means that non-parametric methods must be used. Non-parametric discriminant functions have been used to provide insight into relationships contained within sets of chemical measurements. However, classification based on random or chance separation can be a serious problem. Monte Carlo simulation studies have been carried out to assess the probability of chance classification for non-parametric linear discriminants. The level of expected chance classification is a function of the number of observations (the number of samples), the dimensionality of the problem (the number of independent variables per observation), class membership distribution and the covariance structure of the data being examined. An approach for assessing the level of significance of classification scores obtained from real training sets will be presented. These simulation studies establish limits on the approaches that can be taken with real data sets so that chance classification are improbable, and provide information necessary for integrating the data analysis into the overall experimental design.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180020103
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  • 39
    Electronic Resource
    Electronic Resource
    Taxonomy based on chemical constitution: Differentiation of Africanized honey-bees from European honey-bees (1988)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 2 (1988), S. 29-37 
    Details
    ISSN: 0886-9383
    Keywords: Pattern recognition ; Principal component analysis ; Linear discriminant analysis ; Classification ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Gas chromatography and pattern recognition methods have been used to develop a potential method for differentiating between European and Africanized honey-bees based on chemical constitution. 243 European, African and Africanized honey-bees were characterized by 40-peak GCs of cuticular hydrocarbon extracts. Discriminants were developed that correctly classified the bees, and these discriminants were used successfully to classify bees of unknown origin, including hybrids.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180020105
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  • 40
    Electronic Resource
    Electronic Resource
    Expert system for knowledge-based modelling of analytical laboratories as a tool for laboratory management (1988)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 2 (1988), S. 49-65 
    Details
    ISSN: 0886-9383
    Keywords: Laboratory organization ; Expert systems ; Digital simulation ; Decision support ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: An expert system (LABGEN) is presented for decision support in analytical laboratories by means of digital simulation. In an interactive manner, LABGEN constructs simulation models of laboratory organizations. It makes use of a database of model fragments and applies rules in order to prevent the user providing redundant information and to prevent inconsistent models being constructed. The models are written in the dedicated simulation language SIMULA. After compilation they can be used for simulation experiments. LABGEN can be applied to a wide range of laboratory organizations. An example of the application of LABGEN is presented.
    Additional Material: 14 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180020107
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  • 41
    Electronic Resource
    Electronic Resource
    Selection of optimal regression models via cross-validation (1988)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 2 (1988), S. 39-48 
    Details
    ISSN: 0886-9383
    Keywords: Regression modelling ; Cross-validation ; Bootstrap ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A general problem arising in the development of regression models is the selection of the optimal model. Whenever a feature selection procedure, such as step forward, backward elimination, best subset or all possible combinations, or when a data compression approach, such as principal components or partial least-squares regression, is used, the question of how many regression terms to include in the final model must be addressed.This work describes the evaluation of four different criteria for selection of the optimal predictive regression model using cross-validation. The results obtained in this work illustrate the problems which can arise in the analysis of small or inadequately sampled data sets. The common approach, selecting the model which yields the absolute minimum in the predictive residual error sum of squares (PRESS), was found to have particularly poor statistical properties. A very simple change to a criterion based on the first local minimum in PRESS will provide a significant improvement in the cross-validation result. A criterion based on testing the significance of incremental changes in PRESS with an F-test may provide more robust performance than the local minimum in PRESS method.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180020106
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  • 42
    Electronic Resource
    Electronic Resource
    The effect of interferences and calbiration design on accuracy: Implications for sensor and sample selection (1988)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 2 (1988), S. 67-79 
    Details
    ISSN: 0886-9383
    Keywords: Experimental design ; Multivariate calibration ; Variable selection ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Methods of multivariate calibration use models that relate spectral data or sensor array responses to the concentrations of analytes. The goal is to insure that the calibration model can accurately estimate analyte concentrations in unknown samples not contained in the calibration set. The sensors or spectral channels (e.g. wavelengths) selected for incorporation in the model, as well as the samples selected for the calibration step, are known to have an effect on the accuracy of analysis for unknown samples. This work provides a fundamental treatment of this effect and derives criteria for optimal selection. Additionally, a proof is given for the advantage of having more sensors and calibration samples than analytes - the overdetermined case.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180020108
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  • 43
    Electronic Resource
    Electronic Resource
    Monte Carlo studies of non-parametric linear discriminant functions (1988)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 2 (1988), S. 85-89 
    Details
    ISSN: 0886-9383
    Keywords: Linear discriminant functions ; Pattern recognition ; Monte Carlo simulations ; Chance classification ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Classification rules using non-parametric linear discriminant functions are often developed from training sets that are not linearly separable. In these situations it is a common practice among inexperienced workers to use many different pattern recognition methods and then select the results that look the best. However, this practice will only increase the risk of spurious results. To document this, we recently carried out a series of Monte Carlo simulation studies to assess the level of chance classification for two different classification algorithms. The level of chance classification for a given dichotomy is found to vary with the choice of the non-parametric linear discriminant function employed. Although previous workers have indicated that the degree of separation in the data due to chance is only a function of the object-to-descriptor ratio, the results of this study suggest otherwise.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180020110
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  • 44
    Electronic Resource
    Electronic Resource
    Principal component variable discriminant plots: A novel approach for interpretation and analysis of multi-class data (1988)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 2 (1988), S. 81-84 
    Details
    ISSN: 0886-9383
    Keywords: Multiclass analysis ; Covariance correlation display ; Variable Discriminant plots ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Principal component analysis is a useful method for analysing data-matrices. By analysing separate class models, i.e. disjoint principal component modelling as in the SIMCA or FCVPC programs (developed for supervised and unsupervised principal component analysis respectively), the principal component variance/covariance decomposition (class models) may be used to investigate and interpret the data-structure of separate classes. The potential of comparing the loadings of variables on subsequent eigenvectors in two class models where the same variables have been used will give information for determining how the variance/covariance in the two datasets differ. This information may then be used either to formulate a hypothesis or to select variables which are specific for the different classes.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180020109
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  • 45
    Electronic Resource
    Electronic Resource
    Announcements (1988)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 2 (1988), S. 91-92 
    Details
    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180020111
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  • 46
    Electronic Resource
    Electronic Resource
    Announcement (1988)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 2 (1988), S. i 
    Details
    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180020202
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  • 47
    Electronic Resource
    Electronic Resource
    Masthead (1988)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 2 (1988) 
    Details
    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180020201
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  • 48
    Electronic Resource
    Electronic Resource
    Estimation of prediction error for multivariate calibration (1988)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 2 (1988), S. 93-109 
    Details
    ISSN: 0886-9383
    Keywords: Multivariate calibration ; Error estimation ; Confidence intervals ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: When arrays of non-selective sensors or overlapping spectra are used for chemical analysis, multivariate calibration must be used to relate the instrument responses to individual analytes. Using a set of carefully selected calibration samples, a multivariate mathematical model is constructed for one or more analytes. If this step is successful, the model can be used to predict the concentrations of these analytes in prospective samples. Previously, the equations required to estimate the errors in the predicted concentrations, and from these the confidence intervals, were not available because the three sources of error (measured responses from calibration data, concentrations of the analytes in the calibration set and measured responses from the unknown sample) propagated in a non-linear manner not amenable to statistical analysis. A new theory for error propagation is developed. The theory developed herein does not require estimates of the actual three sources of errors mentioned above and therefore is easy to implement. Data from near-infrared reflectance spectrometry of wheat samples were used to test the equations derived from the theory. Complete agreement between the true prediction errors and those estimated from the theory is demonstrated.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180020203
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  • 49
    Electronic Resource
    Electronic Resource
    The application of submatrix analysis to disordered spectroscopic data (1988)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 2 (1988), S. 111-119 
    Details
    ISSN: 0886-9383
    Keywords: Oscillating reactions ; Rank determination ; Submatrix analysis ; Principal component analysis ; Spectroscopy ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Submatrix analysis has been extended to systems in which the values of adjustable parameters are not known. The technique is illustrated by application to phosphoric acid and to the chlorite-iodide oscillating reaction.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180020204
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  • 50
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    Electronic Resource
    A method for detecting potentially unreliable estimates when using the Burdick/Rayens model for estimating linear mixing proportions (1988)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 2 (1988), S. 121-136 
    Details
    ISSN: 0886-9383
    Keywords: Discriminant analysis ; Linear mixtures ; Residual vectors ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: In an earlier paper by Burdick and Rayens a model was developed which uses discriminant analysis to construct estimates of linear mixing proportions. In this paper a method is proposed for identifying potentially unreliable estimates when using the Burdick/Rayens model. It is also shown to be useful in detecting irregularities in the sample data. The methodology is based on the lengths of residual vectors and is demonstrated within the context of polychlorinated biphenyl mixtures.
    Additional Material: 13 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180020205
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    Principal component regression in NIR analysis: Viewpoints, background details and selection of components (1988)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 2 (1988), S. 155-167 
    Details
    ISSN: 0886-9383
    Keywords: Principal component regression ; Multivariate calibration ; Near-infrared reflectance ; Prediction ability ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: In this paper we present formulae for prediction error related to principal component regression (PCR). The difference between PCR and ordinary least-squares (LS) regression is discussed in relation to these formulae. This discussion is used as a basis for a treatment of PCR in NIR analysis. The theory is illustrated by two examples from NIR analysis.
    Additional Material: 6 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180020207
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  • 52
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    Electronic Resource
    Estimation of second-order chemical kinetic parameters by using information-based extended Kalman filtering (1988)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 2 (1988), S. 137-154 
    Details
    ISSN: 0886-9383
    Keywords: Recursive parameter estimation ; Digital filtering ; Kinetic analysis ; Kalman filtering ; Computational efficiency ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The extended Kalman filter has been used to estimate initial reactant concentrations and rate constants for rate-based chemical assays employing a second-order chemical reaction. Application of first- and second-order models to data permits reaction order identification by examining either the filter innovations or the evolution of the filter states. Because of non-linearities in the second-order kinetic model, repetitive filtering is necessary for convergence to reliable state estimates. Reduction of the filter calculation burden is investigated through the use of information-based filter methods, and it is demonstrated that substantial decreases in the computational burden are possible without loss of filter accuracy. These decreases make possible the application of second-order filters on large data sets, and they make real-time filtering possible with a fast processor.
    Additional Material: 10 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180020206
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  • 53
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    Electronic Resource
    Experimental design: A chemometric approach, S. N. Deming and S. L. Morgan; from the series: ‘Data Handling in Science and Technology’, 3, 1987, Elsevier, Amsterdam. 285 pages. Price: US$100.00. ISBN 0-444-42734-1 (1988)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 2 (1988), S. 169-169 
    Details
    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180020208
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  • 54
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    Electronic Resource
    Announcement (1988)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 2 (1988), S. 170-170 
    Details
    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180020209
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  • 55
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    Electronic Resource
    Masthead (1988)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 2 (1988) 
    Details
    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180020301
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  • 56
    Electronic Resource
    Electronic Resource
    Diary (1988)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 2 (1988), S. i 
    Details
    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180020302
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  • 57
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    Electronic Resource
    Evaluation of computing capabilities of a hierarchy of mini-to-supercomputers: Applications to ion microscopic analysis (1988)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 2 (1988), S. 189-202 
    Details
    ISSN: 0886-9383
    Keywords: Computing system performance evaluation ; Ion microscopic analysis ; Digital image processing ; Monte Carlo simulations ; Supercomputer ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: There has been a steadily increasing demand for more computational power in surface and interface analysis. This paper reports attempts to meet these demands through the use of different computing systems, ranging from minicomputer to supercomputer. Representative laboratory data processing programs for ion microscopic analysis are used to evaluate the performance of each system. The bottlenecks and other problems involved in running analytical programs on faster machines are identified and discussed. Results indicate that in order to attain the optimal cost-performance ratio, programs must be tailored to specific forms required by the computing system. Algorithms must be formulated to exploit available vector and parallel processing capabilities.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180020304
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  • 58
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    Electronic Resource
    PLS assessment of the performance of short-term tests for carcinogens (1988)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 2 (1988), S. 171-187 
    Details
    ISSN: 0886-9383
    Keywords: PLS ; Multivariate analysis ; Carcinogenicity ; Carcinogenicity models ; Short-term tests for carcinogens ; Carcinogenesis screening ; QSAR ; Predictive toxicology ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Partial least squares modelling in latent variables is applied to the analysis of short-term test genotoxicity data obtained by testing 42 chemicals, known carcinogens and non-carcinogens, in 35 different assay systems that are deemed to be potential indicators of carcinogencity. Results of a preliminary analysis of all data, and of a second analysis on a reduced data base, are presented. The latter analysis provided a model explaining 73% of variance, whereby no false negative or positive was predicted among 38 chemicals, in spite of qualitative predictions indicating five false positives and two false negatives. Only nine out of 35 assays appear to be relevant to the description of carcinogenicity/non-carcinogenicity of chemical substances.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180020303
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  • 59
    Electronic Resource
    Electronic Resource
    Savitzky-Golay filtering in particle characterization (1988)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 2 (1988), S. 203-209 
    Details
    ISSN: 0886-9383
    Keywords: Particle characterization ; Savitzky-Golay filtering ; Smoothing parameters ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Microstructure laboratory equipment can most easily be interfaced to computers of the PC generation, which offers the facility to extract more information from the measurements performed. A formulation of the Savitzky-Golay smoother with a newly developed calculation of the necessary weighting factors provides enhanced flexibility in the choice of the smoothing parameters.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180020305
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  • 60
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    Similarity and clustering in chemical information systems, P. Willet, Research Studies Press, 1988. No. of pages: 253. Price: £29.50. ISBN 0 86380 050 5 (1988)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 2 (1988), S. 229-229 
    Details
    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180020307
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  • 61
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    Electronic Resource
    PLS regression methods (1988)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 2 (1988), S. 211-228 
    Details
    ISSN: 0886-9383
    Keywords: Partial least squares ; Component regression ; Model building ; Covariance decomposition ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: In this paper we develop the mathematical and statistical structure of PLS regression. We show the PLS regression algorithm and how it can be interpreted in model building. The basic mathematical principles that lie behind two block PLS are depicted. We also show the statistical aspects of the PLS method when it is used for model building. Finally we show the structure of the PLS decompositions of the data matrices involved.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180020306
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  • 62
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    Electronic Resource
    News from the international chemometrics society. Re: Future of the society (1988)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 2 (1988), S. 230-230 
    Details
    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180020308
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  • 63
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    Electronic Resource
    Masthead (1988)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 2 (1988) 
    Details
    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180020401
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  • 64
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    Electronic Resource
    Diary (1988)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 2 (1988), S. i 
    Details
    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180020402
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  • 65
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    Notes on the history and nature of partial least squares (PLS) modelling (1988)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 2 (1988), S. 231-246 
    Details
    ISSN: 0886-9383
    Keywords: Partial least squares models ; History of PLS ; Soft versus hard modelling ; Latent variables ; Path models ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The growing awareness of the need for non-deterministic and distribution-free (soft) models combined with an iterative algorithm for finding latent variables led to the construction of partial least squares models. There have been separate developments in the humanistic and the natural sciences, with stress on different aspects and a different terminology. The historical development is described and some key topics are explained.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180020403
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  • 66
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    Tensorial calibration: I. First-order calibration (1988)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 2 (1988), S. 247-263 
    Details
    ISSN: 0886-9383
    Keywords: Calibration ; Tensor ; Multivariate ; PCR ; MLR ; PLS ; Regression ; Multidimensional arrays ; Order ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Many analytical instruments now produce one-, two- or n-dimensional arrays of data that must be used for the analysis of samples. An integrated approach to linear calibration of such instruments is presented from a tensorial point of view. The data produced by these instruments are seen as the components of a first-, second- or nth-order tensor respectively. In this first paper, concepts of linear multivariate calibration are developed in the framework of first-order tensors, and it is shown that the problem of calibration is equivalent to finding the contravariant vector corresponding to the analyte being calibrated. A model of the subspace spanned by the variance in the calibration must be built to compute the contravarian vectors. It is shown that the only difference between methods such as least squares, principal components regression, latent root regression, ridge regression and partial least squres resides in the choice of the model.
    Additional Material: 9 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180020404
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  • 67
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    Tensorial calibration: II. Second-order calibration (1988)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 2 (1988), S. 265-280 
    Details
    ISSN: 0886-9383
    Keywords: Calibration ; Tensor ; Multivariate ; Order ; Regression ; Generalized rank annihilation ; GRAM ; Multi order ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Tensorial calibration provides a useful approach to calibration in general. For calibration of instruments that produce two-dimensional (second-order) arrays of data per sample, tensoial concepts are as natural a way of solving the calibration problem as vectorial concepts are for the multivariate problem. Similarly, for third- and higher-order data, the tensorial description of calibration is also useful. This paper introduces second-order calibration from a tensorial point of view. Univariate, multivariate and bilinear approaches to calibration are presented. The generalized rank annihilation method (GRAM) is described from the tensorial perspective, and it is shown that GRAM is equivalent to finding a second-order tensorial base that spans both tensors (calibration and unknown) with respective diagonal component matrices. GRAM uses a single calibration sample for multicomponent analysis even in the presence of interference. Second-order bilinear calibration is extended to multiple calibration samples where the effect of collinearities is reduced.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180020405
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  • 68
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    Electronic Resource
    Source contributions to ambient aerosol calculated by discriminat partial least squares regression (PLS) (1988)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 2 (1988), S. 281-296 
    Details
    ISSN: 0886-9383
    Keywords: Partial least squares ; Receptor modelling ; Colinearities ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Partial least squares regression (PLS) is proposed for solving ir pollution source apportionment problems as an alternative method to the frequently used chemical mass balance technique. A discriminant PLS is used to calculate linear mixing proportions for a synthetic ambient aerosol data set where the truth is known. Without sacrificing orthogonality of the source profiles, PLS can resolve the emission sources and accurately predict the emission source contributions. Further extensions of the PLS approach to environmental receptor modelling are discussed.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180020406
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  • 69
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    Electronic Resource
    Trends in analytical chemistry: Special issue in chemometrics vol. 6, No. 10, 1987 (1988)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 2 (1988), S. 297-297 
    Details
    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180020407
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  • 70
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    Electronic Resource
    Laboratory robotics: A guide to planning, programming and applications, W. Jeffrey Hurst and James W. Mortimer, VCH Publishers, Inc., Deerfield Beach, FL, U.S.A., 1987. ISBN 0-89573-322-6. Price: US$24.95 (1988)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 2 (1988), S. 298-298 
    Details
    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180020408
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  • 71
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    Electronic Resource
    Chemometrics: A textbook. D. L. Massart. B. G. M. Vandeginste, S. N. Deming, Y. Michotte, and L. Kaufman, Elsevier, Amsterdam, 1988. ISBN 0-444-42660-4. Price Dfl 175.00 (1988)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 2 (1988), S. 298-299 
    Details
    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180020409
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  • 72
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    Robust regression and outlier detection. P. J. Rousseeuw and A. M. Leroy, John Wiley & Sons, New York, 1987. No. of pages: 329. Price: £31.95. ISBN:0 471 85233 3 (1988)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 2 (1988), S. 299-300 
    Details
    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180020410
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  • 73
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    Rapid quantification of 11 prostanoids by combined capillary column gas chromatography and negative ion chemical ionization mass spectrometry: Application to prostanoids released from normal human embryonic lung fibroblasts WI38 in a culture medium (1988)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 15 (1988), S. 25-32 
    Details
    ISSN: 0887-6134
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The rapid and simultaneous quantification of 11 prostanoids has been carried out with a short-capillary gas chromatograph and negative ion chemical ionization (ammonia) mass spectrometer.The methoxime-trimethylsilyl ether-pentafluorobenzyl esters (MO-TMS-PFB) of nine prostanoids, PGA1, PGA2, PGB1, PGB2, PGD2, PGE1, PGE2, 6-oxo-PGF1α and TXB2 and the TMS-PFB of two prostanoids, PGF1α and PGF2α, were separated in less than 5.5 min on a bonded OV-1 capillary column 0.25 mm i.d. × 6 m (0.15 μm thickness) using hydrogen as a carrier gas. PGD2, PGE2, PGF2α, 6-oxo-PGF1α and TXB2 were quantified up to 2.5 fmol injected (0.1 pmol derivatized) and both PGA2 and PGB2 up to 25 fmol injected (1 pmol derivatized).In order to maintain the stability of the prostanoids containing a carbonyl group, such as TXB2 during the purification and derivatization steps of biological materials, methyl acetate was used in place of methyl formate as an eluant for Sep-Pak C18 purification.Normal human embryonic lung fibroblasts W138 (5.63 × 105 cells in a log phase) produced: PGA2 15.28, PGB2 13.48, PGD2 7.95, PGE1 2.62, PGE2 177.76, PGF2α 25.14, 6-oxo-PGF1α 27.33 and TXB2 61.00 pmol in 10 ml of Eagle minimal essential medium.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/bms.1200150105
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    Measurement of urinary lactic, 3-hydroxybutyric, pyruvic and acetoacetic acids in a single analysis using selected ion monitoring and stable isotope labelling techniques (1988)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 15 (1988), S. 57-62 
    Details
    ISSN: 0887-6134
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Sodium borodeuteride treatment of urine expected to have large concentrations of pyruvic and acetoacetic acids produces lactic and 3-hydroxybutyric acids labelled with deuterium. Mass fragmentographic techniques applied to the trimethylsilyated extract of the urine spiked with more extensively labelled analogues as internal standards permit the reliable determination of lactic, pyruvic, 3-hydroxybutyric and acetoacetic acids in a single analysis.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/bms.1200150108
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  • 75
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    Electronic Resource
    Masthead (1988)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 15 (1988) 
    Details
    ISSN: 0887-6134
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/bms.1200150101
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  • 76
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    Mass spectral investigations on trichothecene mycotoxins IV - collisionally activated dissociation mass spectra (negative ion) of some macrocyclic trichothecenes (1988)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 15 (1988), S. 13-24 
    Details
    ISSN: 0887-6134
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Macrocyclic trichothecenes are di- and triesters of simple trichothecenes such as verrucarol and oxygenated verrucarols. They form the negatively charged molecular (M-·) ions more effectively than the positively charged protonated molecules under chemical ionization (methane) conditions. This is proposed to be due to extended conjugation at the macrocyclic ester bridges of the molecules. The M-· ions of several macrocyclic trichothecenes undergo collisionally activated dissociation (argon) yielding the daughter ions characteristic of the ester bridges. Structures for various specific and abundant ions observed in the tandem mass spectra are proposed. The daughter ions and experimental conditions for the specific detection of these trichothecenes are selected. A semi-synthetic macrocyclic trichothecene is found to be an adequate internal standard for the analysis of macrocyclic trichothecenes under collisionally activated dissociation (CAD) conditions. Low nanogram (1-2) quantities of roridin H and satratoxins are detected under these conditions. Preliminary results indicate the applicability of this negative ion chemical ionization/tandem mass spectrometric method for the analysis of macrocyclic trichothecenes in real samples.
    Additional Material: 12 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/bms.1200150104
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  • 77
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    Electronic Resource
    Masthead (1988)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 15 (1988) 
    Details
    ISSN: 0887-6134
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/bms.1200150201
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    Determination of sodium salts of monensins A and B in the premix and the fermentation broth by electron impact mass spectrometry (1988)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 15 (1988), S. 153-156 
    Details
    ISSN: 0887-6134
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Electron impact mass spectrometry has been used to determine the ratio of monensin A and B, and monensin A with monensin B as an internal standard in extracts of the premix and the fermentation broth. From the data obtained the total amount of monensin A and B was calculated and compared with the results of photometric determination. The relative width of the confidence intervals for the determination of monensin A and B ratio was 2% (2%) in the premix (fermentation broth), 5% (7%) for monensin A, 13% (14%) for monensin B and 5% (6%) for the total amount of monensins A and B. The limit of determination of monensins was about 100 ng. The difference in the results of photometric and mass spectrometric determination was significant for fermentation broth. No significant difference was found in the premix.
    Additional Material: 5 Ill.
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    URL: http://dx.doi.org/10.1002/bms.1200150306
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    A mass spectral study of cyclophosphamide concerning a thermally induced rearrangement reaction (1988)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 15 (1988), S. 163-173 
    Details
    ISSN: 0887-6134
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The electron impact mass spectra of cyclophosphamide (1) are very sensitive towards experimental conditions in view of the kind of sample handling, the type of mass spectrometer used and the temperature of evaporation. The reason for this phenomenon is the elimination of HCl from the molecular ion by a specific 1,5-hydrogen transfer yielding an ion at m/z 224 which is structurally related to the bicyclic compound 4 with its typical fragment ions at m/z 175 and 147. Thermal excitation of the sample increases the intensity of this fragmentation pathway. The fragmentation pattern of 1 and the thermally induced rearrangement reaction has been elucidated by means of isotopic labelling, high-resolution data, metastable ion analysis and some tandem mass spectrometric experiments. Various samples of 1 monohydrate and its commercially available preparations, which are triturates with sodium chloride, differing in the crystal size distribution, showed nearly identical mass spectra on two different magnetic mass spectrometers, provided that the materials were introduced as solids under careful control of the evaporation temperature. The fragmentation via m/z 224 prevails in case of non-crystalline, pre-dissolved samples on one of the instruments used which might be explained by a differing construction of the ion source and the sample cup holder. The conclusions of Mruzek et al. concerning different proportions of stereoisomers in pharmaceutical preparations of 1 lack any analytical evidence.
    Additional Material: 9 Ill.
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  • 80
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    B. A. Garetz and J. R. Lombardi. Advances in laser spectroscopy, volume 3. J. Wiley & Sons, Ltd. 1986 ISBN 0-471-90990-A £33.50 (1988)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 15 (1988), S. 183-183 
    Details
    ISSN: 0887-6134
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/bms.1200150312
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  • 81
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    Identification of metabolites of tiropramide in human urine (1988)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 15 (1988), S. 205-209 
    Details
    ISSN: 0887-6134
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The metabolites of tiropramide were extracted from the urine of healthy volunteers given tiropramide hydrochloride orally. Eight metabolites of tiropramide were found by gas chromatography/mass spectrometry. Three were identified on the basis of their mass spectra, retention times and comparison with synthetic standards. For the others a probable structure is proposed on the basis of their mass spectra.
    Additional Material: 5 Ill.
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    URL: http://dx.doi.org/10.1002/bms.1200150404
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  • 82
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    Mass spectrometric characterization of some human metabolites of flumecinol (1988)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 15 (1988), S. 229-232 
    Details
    ISSN: 0887-6134
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The mass spectrometric behaviour of six human metabolites formed by hydroxylation in various positions of the α-ethyl group or/and on the phenyl ring of 3-trifluoromethyl-α-ethyl-benzyhydrol (flumecinol) and seven related compounds has been studied. The electron impact mass (EI) spectra of these compounds show significant and characteristic effects of substituents, but many of them suffer from weakness or even from absence of the M+· peak owing to the very facile primary loss of the α-aliphatic chain, i.e. no direct information can be obtained about the size of the molecule and that of this chain. It is demonstrated for derivatives possessing a hydroxylated α-ethyl group that the difficulties in structural characterization due to the lack or weakness of M+· and [M + H]+ peaks in their EI and chemical ionization mass spectra, respectively, can be overcome by studying their silylated or boronated derivatives. Furthermore, silylation enables us to obtain a clear base for distinction of the primary and secondary alcohols of this type.
    Additional Material: 1 Ill.
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    URL: http://dx.doi.org/10.1002/bms.1200150407
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  • 83
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    In vivo metabolism of (+)-trans-Delta-9-tetrahydrocannabinol in the mouse (1988)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 15 (1988), S. 117-122 
    Details
    ISSN: 0887-6134
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: (+)-trans-Delta-9-tetrahydrocannabinol [(+)-delta-9-THC], a biologically inactive isomer of (-)-trans-delta-9-THC, the major psychoactive constituent of cannabis, was administered intraperitoneally to male Charles River CD-1 mice; hepatic metabolites were extracted with ethyl acetate and isolated by chromatography on Sephadex LH-20 in chloroform. The metabolites were converted into trimethylsilyl (TMS), 2H9-TMS and methyl ester/TMS derivatives for examination by gas chromatography/mass spectrometry and additional samples were prepared by reduction of metabolic fractions with lithium aluminium deuteride. Sixteen metabolites were characterized: these were alcohols and carboxylic acids, together with several of their hydroxylated analogues. The major biotransformation pathway was hydroxylation at C(11) to give the major metabolite, followed by oxidation of this compound to a carboxylic acid. Hydroxylated analogues of these two compounds were substituted mainly in the side-chain. Although metabolism was very similar to that of the naturally occurring (-)-isomer as far as positions of substitution were concerned, some differences were observed. These related mainly to the positions of hydroxylation on the side-chain, where 1′-hydroxylation was preferred to hydroxylation at the 2′-position. The major difference in metabolism between the two isomers was that much less oxidation of the 11-hydroxy group to a carboxylic acid occurred and there was less hydroxylation at the 8-position. Thus, 11-hydroxy-(+)-trans-delta-9-THC was the major metabolite and most other metabolites were hydroxylated derivatives of this compound.
    Additional Material: 3 Ill.
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    URL: http://dx.doi.org/10.1002/bms.1200150210
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  • 84
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    Negative ion chemical ionization gas chromatography/mass spectrometry and gas chromatography/tandem mass spectrometry of prostanoid pentafluorobenzyl ester/methoxime/trimethylsilyl ether derivatives (1988)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 15 (1988), S. 143-151 
    Details
    ISSN: 0887-6134
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Negative ion chemical ionization mass spectra of prostaglandin F2α, prostaglandin E2, prostaglandin D2, 6-oxo-prostaglandin F1α, 2,3-dinor-6-oxo-prostaglandin F1α, thromboxane B2, 2,3-dinor-thromboxane B2, and 11-dehydro-thromboxane B2 pentafluorobenzyl ester (PFB)/methoxime/trimethylsilyl ether derivatives are presented. Collisionally activated decomposition mass spectra of the [M - PFB]- ions at collision energies of 8-24 eV and argon collision gas pressures of 1-2 mTorr almost show only fragmentation of trimethylsilanol, (CH3)2Si=CHOH, (CH3)2Si=CH2 and methanol whereas, except for carbon dioxide loss, only few low-intensity fragments from the carbon skeleton of the prostanoids are observed.
    Additional Material: 10 Ill.
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    URL: http://dx.doi.org/10.1002/bms.1200150305
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  • 85
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    Analysis of middle mass peptides by thermospray LC/MS (1988)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 15 (1988), S. 461-463 
    Details
    ISSN: 0887-6134
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/bms.1200150809
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  • 86
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    Gas chromatographic/mass spectrometric identification of chlorinated and oxygenated cyclohexene artifacts formed during the analysis of chlorinated water samples (1988)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 15 (1988), S. 453-458 
    Details
    ISSN: 0887-6134
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Chlorinated and oxygenated cyclohexene derivatives detected in methylene chloride extracts of chlorinated drinking water were demonstrated to be artifacts produced during sample preparation. Commercial methylene chloride contains cyclohexene as a preservative, and this reacted during the extraction/concentration process to produce microgram amounts of chlorocyclohexene, 2-chlorocyclohexanol, trans-1,2-dichlorocyclohexane, cyclohexenone and cyclohexenol. Quantitative analysis indicated that over 90% of the initial cyclohexene was consumed during the process. Dechlorination of drinking water with sodium arsenite significantly reduced but did not eliminate cyclohexene artifact formation.
    Additional Material: 4 Ill.
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    URL: http://dx.doi.org/10.1002/bms.1200150807
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  • 87
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    Mass spectrometry - applications in science and engineering. Wiley, New York, 1986. $72.50 ISBN 0-471-09236-3 (1988)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 15 (1988), S. 465-465 
    Details
    ISSN: 0887-6134
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/bms.1200150811
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  • 88
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    Mass spectral characteristics of derivatized metabolites of benzo [A] pyrene (1988)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 15 (1988), S. 485-493 
    Details
    ISSN: 0887-6134
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The electron impact (EI) mass spectra of the permethyl, peracetyl and per(trifluoroacetyl) derivatives of hydroxylated benzo[a]pyrene (B[a]P) metabolites were determined and the fragmentation chemistry producing the spectra elucidated. The metabolites investigated were: 3-hydroxy-B[a]P; 7,8-dihydro-7,8-dihydroxy-B[a]P; 7,8,9,10-tetrahydro-7,8,9-trihydroxy-B[a]P; and 7,8,9,10-tetrahydro-7,8,9,10-tetrahydroxy-B[a]P. In addition, the positive and negative methane chemical ionization spectra were determined for the derivatives of the BP-tetrol. The EI fragmentation patterns of the methylated metabolites that contained partially saturated rings were complex and, in the case of the di- and trimethoxy compounds, included apparent violations of the even-electron rule. The permethylated triol and tetrol cleaved through a retro-Diels-Alder reaction. The EI spectra of the peracetates were dominated by losses of acetic acid and ketene. The per(trifluoroacetyl) species fragmented by losing elements of trifluoroacetic acid, trifluoracetate radical and trifluoroacetyl. The spectra obtained from the permethylated tetrol permitted accurate prediction of the corresponding permethylated derivatives of tetrol metabolites of chrysene and benz[a]anthracene. The ability to predict spectra may be useful in trace analysis of hydrocarbon metabolites in biological samples.
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    URL: http://dx.doi.org/10.1002/bms.1200150905
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  • 89
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    Leukotriene biosynthesis: Direct chemical ionization mass spectrometry of underivatized arachidonic acid metabolites (1988)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 15 (1988), S. 509-516 
    Details
    ISSN: 0887-6134
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: An improved direct chemical ionization (DCI) mass spectrometric technique, using a polyimide-coated fused silica fiber as an extended probe tip, was used to obtain molecular ions and diagnostic fragment ions of underivatized arachidonic acid, 5-hydroperoxyeicosatetraenoic acid, 15-hydroperoxyeicosatetraenoic acid, leukotriene B4 (LTB4) and, for the first time, of leukotriene A4 (LTA4)-free acid. In this technique, sample compounds are coated onto the fused silica fiber and vaporized in the plume of the reagent gas plasma of a chemical ionization source without external heating of the probe. Both ammonia and isobutane DCI spectra were obtained for each compound. A volatile alkaline eluent system was developed that allowed reversed-phase high-performance liquid chromatography of LTA4 to be followed rapidly by DCI mass spectrometry. With these techniques, the conversion of LTA4 to LTB4 during incubation with human liver microsomes was confirmed. Selected ion monitoring (SIM) of preselected ion fragments in the spectrum increases the selectivity of this technqiue and improves quantification in the range 100 ng to 10 pg.
    Additional Material: 5 Ill.
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    URL: http://dx.doi.org/10.1002/bms.1200150908
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  • 90
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    An efficient algorithm for sequencing peptides using fast atom bombardment mass spectral data (1988)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 15 (1988), S. 333-343 
    Details
    ISSN: 0887-6134
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: An efficient algorithm is described for sequencing peptides from sequence ions appearing in fast atom bombardment (FAB) and FAB tandem mass spectra. The following features are incorporated in the algorithm. The members of the set of sequence ions are represented by all possible combinations of N- and C-terminal fragment ions. From the known N- and C-terminating groups and molecular weight (MW) of the peptide, the sequence ions are mathematically re-expressed as N-terminal residue ions and arranged in ascending order. The peptide sequence is computed, in a stepwise iterative procedure, from the mass differences between the mathematically re-expressed N-terminal residue ions and the predicted peptide subsequences for the neighboring ions of lower mass. These mass differences correspond to combinations of known amino acid residues which have previously been computed and tabulated, based upon the FAB fragmentation rules for peptides. The algorithm was successfully applied to sequence the following peptides from their respective FAB or FAB tandem mass spectrum: decapeptyl (MW 1310), angiotensin II (MW 1045), and two ‘unknown’ peptides (MW 1227 and 1485, respectively). Two criteria used to predict the correct peptide sequence from among many possibilities are the minimum number of amino acid residues and the maximum fragmentation probability per amino acid residue.
    Additional Material: 5 Ill.
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    URL: http://dx.doi.org/10.1002/bms.1200150606
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  • 91
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    Masthead (1988)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 15 (1988) 
    Details
    ISSN: 0887-6134
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/bms.1200150301
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  • 92
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    Characterization of trichothecenes by ammonia chemical ionization and tandem mass spectrometry (1988)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 15 (1988), S. 79-87 
    Details
    ISSN: 0887-6134
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Ammonia and deuterated ammonia chemical ionization (CI) mass spectra and collisionally activated dissociation (CAD) mass spectra of ammonium adduct ions are presented for ten trichothecenes. The samples were introduced by direct exposure probe. Effects of ion source temperature and pressure on the ammonia CI gas plasma and the formation of the ammonium adduct ion were studied. The CI conditions were optimized to produce a maximal yield for the ammonium adduct ion of trichothecenes, i.e. the parent ion for tandem mass spectral analysis. Besides source temperature and pressure, proton affinity and the stability of the ammonium adduct ion affect the relative abundance ratio of [M + H]+:[M + NH4]+ in ammonia CI and CAD mass spectra. The ratio [M + H]+:[M + NH4]+, and hence the stability of the ammonium adduct ion, are largely determined by the functional groups (hydroxy, carbonyl, acetoxy, and isovaleroyloxy) and their location in the trichothecene nucleus. The most abundant fragment ions in the ammonia CI spectra and the most abundant daughter ions in the CAD spectra of the ammonium adduct ions are formed by the losses of ammonia and functional groups as neutrals in various combinations.
    Additional Material: 5 Ill.
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    URL: http://dx.doi.org/10.1002/bms.1200150205
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  • 93
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    The application of gas chromatographic/mass spectrometric techniques to spin trapping. Conversion of α-phenyl N-tert-butyl nitrone (PBN) spin adducts to stable trimethylsilylated derivatives (1988)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 15 (1988), S. 111-116 
    Details
    ISSN: 0887-6134
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The reaction of an aminoxyl and the corresponding hydroxylamine with silylating agents is studied in detail. The gas chromatographic/mass spectrometric analysis of the products is consistent with the production of an unsaturated product when an alkyl group with exchangeable hydrogens is attached to the nitrone group. The structure of this compound is confirmed by deuteration. It is concluded that aminoxyls themselves do not derivatize wth silylating agents.
    Additional Material: 6 Ill.
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    URL: http://dx.doi.org/10.1002/bms.1200150209
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  • 94
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    Gas chromatography/mass spectrometry and gas chromatography/tandem mass spectrometry of methyl ester/methoxime/trimethylsilyl ether derivatives of prostaglandins (1988)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 15 (1988), S. 129-138 
    Details
    ISSN: 0887-6134
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Electron impact mass spectra of methyl ester/trimethylsilyl ether derivatives of prostaglandin F2α and methyl ester/methoxime/trimethylsilyl ether derivatives of prostaglandin E2, prostaglandin D2, 6-oxo-prostaglandin F1α and 2,3-dinor-6-oxo-prostaglandin F1α are presented. Most of the prostaglandins studied have additionally been 2H-labelled at different sites in order to assign the corresponding fragment ions. Collisionally activated decomposition mass spectra of the most intense parent ions in the high-mass region were taken. High-intensity, prostaglandin-characteristic daughter fragments will allow a reliable quantification of prostaglandins in biological fluids and a reduction of sample clean-up.
    Additional Material: 8 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/bms.1200150303
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  • 95
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    A gas chromatographic/mass spectrometric assay for catechol estrogens in microsomal incubations: Comparison with a radiometric assay (1988)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 15 (1988), S. 157-161 
    Details
    ISSN: 0887-6134
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A gas chromatographic/mass spectrometric assay for quantifying two catechol estrogens, 2-hydroxyestradiol and 4-hydroxyestradiol, in microsomal preparations is described. The assay employs deuterium-labeled analogs of the catechol estrogens as internal standards and permits quantification of catechol estrogens, in microsomal incubations, at low (1-2) μM concentrations. The compounds are analyzed as their trimethylsilyl derivatives following separation by capillary gas chromatography.
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    URL: http://dx.doi.org/10.1002/bms.1200150307
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  • 96
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    Electron capture negative ion chemical ionization analysis of arachidonic acid (1988)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 15 (1988), S. 175-178 
    Details
    ISSN: 0887-6134
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A highly sensitive (subpicomole level) and structural specific method for the analysis of arachidonic acid esterified to complex glycerophospholipids has been developed using combined capillary gas chromatography and mass spectrometry. The methodology is based upon the formation of the pentafluorobenzyl ester of arachidonic acid, which is efficiently ionized using electron capture negative ion chemical ionization conditions to yield an abundant carboxylate anion at m/z 301. Quantification is carried out following hydrolysis of the complex glycerophospholipid in the presence of a known amount of (2H8) araachidonic acid. The use of this method is illustrated by the quantification of arachidonic acid within the glycerophospholipid classes isolated from resident peritoneal macrophage cells isolated from HS mice.
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    URL: http://dx.doi.org/10.1002/bms.1200150309
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  • 97
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    Mass spectral investigations on trichothecene mycotoxins. V. Direct analysis of satratoxins by tandem mass spectrometric techniques (1988)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 15 (1988), S. 185-191 
    Details
    ISSN: 0887-6134
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Under chemical ionization conditions, satratoxins preferentially produce negatively charged molecular ions (M-·) over the positively charged protonated molecules. Collisionally activated dissociation of the M-· ions resulted in daughter ions and neutral losses which were characteristic of the macrocyclic ester bridges. Direct tandem mass spectrometric methods of analyses wee developed and applied for the detection and quantification of satratoxins in Stachybotrys atra fermentation broths. Minimum detectable levels for satratoxin standards were 5 pg. A synthetically modified macrocyclic trichothecene, 8-ketoverrucarin A, was used as an internal standard for the quantification of satratoxins in fermentation samples.
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    URL: http://dx.doi.org/10.1002/bms.1200150402
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  • 98
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    Thermospray liquid chromatography tandem mass spectrometry: Application to the elucidation of zolpidem metabolismThis work was presented in part at the 4th Symposium on Liquid Chromatography/Mass Spectrometry and Mass Spectrometry/Mass Spectrometry, Montreux (Switzerland), October 22-24, 1986. (1988)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 15 (1988), S. 223-228 
    Details
    ISSN: 0887-6134
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: This paper discusses the possible advantages of thermospray liquid chromatography/tandem mass spectrometry LC/MS/MS for metabolic mapping. The technique was applied to the study of the metabolism of zolpidem, a new hypnotic with an imidazo-pyridine moiety. When compared to other chromatographic/mass spectrometric-based techniques, reversed phase high-performance liquid chromatography coupled with thermospray LC/MS/MS appears to be the fastest method available today for elucidation of unknown metabolic structures, since it allows identification by direct injection of concentrated urine. However, it was noted during the thermospray process that loss of formaldehyde from a hydroxymethyl amide metabolite occurred. This degradation was not observed when this metabolite was analysed by gas chromatography/mass spectrometry following trimethylsilylation.
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    URL: http://dx.doi.org/10.1002/bms.1200150406
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  • 99
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    Fast atom bombardment mass spectrometry of high-molecular-weight fraction of porphyrin-based photodynamic therapy drugs (1988)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 15 (1988), S. 257-263 
    Details
    ISSN: 0887-6134
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Photodynamic therapy (PDT) involves the treatment of tumor tissue with a photosensitizer and light to effect the delineation and/or eradication of the tumor. PDT is a two step process: (1) incorporation of photosensitizer into the cell where it must be retained by tumors in vivo; and (2) illumination of the tumor cell with light to effect cell death. Hematoporphyrin derivative (HPD) is a complex mixture of porphyrins currently used for PDT in the clinical setting. Hematoporphyrin-based oligomers of up to five subunits were determined using fast atom bombardment mass spectrometry of the high-molecular-weight fraction of the drug. Reduction of this fraction with LiAlH4 permitted determination of the covalent bond linking the monomers in these oligoporphyrins. Application of these analytical procedures to the determination of the composition of different preparations of HPD will be described.
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    URL: http://dx.doi.org/10.1002/bms.1200150505
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  • 100
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    The enzymatic and mass spectrometric identification of 2-oxophytanic acid, a product of the peroxisomal oxidation of L-2-hydroxyphytanic acid (1988)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 15 (1988), S. 345-351 
    Details
    ISSN: 0887-6134
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A previously unreported metabolite of the mammalian phytanic acid breakdown pathway, 2-oxophytanic acid, was isolated and analysed by mass spectrometry. The metabolic origin of the 2-oxoacid is the oxidation by a rat kidney peroxisomal H2O2-generating oxidase of L-2-hydroxyphytanic acid, a well-established intermediate in phytanic acid α-oxidation.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/bms.1200150607
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