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  • 1980-1984  (353)
  • 1960-1964
  • 1980  (353)
  • Atomic, Molecular and Optical Physics  (277)
  • Gas chromatography
  • Nuclear reactions
  • 1
    ISSN: 1432-2048
    Keywords: Boron ; Foliar nutrition ; Nuclear reactions ; Transport (boron) ; Trifolium
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology
    Notes: Abstract The growth of white clover (Trifolium repens L.) is severely inhibited by boron starvation, but a foliar treatment with boric acid can transitorily alleviate the deficiency symptoms. The 10B(n ,α)7 Li nuclear reaction has been used to study boron transport in the plant after foliar application. More than 98% of the boron supplied remained at the point where it was applied to the leaves, and less than 2% was useful to the growth of the treated plant. This small “efficient” portion of boron was quite mobile. It was distributed to the different parts of the plant, then was transferred from the oldest parts to the newly formed leaves. Physiological and agronomical implications of these data are discussed.
    Type of Medium: Electronic Resource
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  • 2
    ISSN: 1432-1076
    Keywords: Phenylketonuria ; Phenylpyruvic acid ; Phenylacetates ; Gas chromatography
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Abstract There is a steady and nonlinear relationship between the levels of both phenylpyruvic acid (PPA) and o-hydroxyphenylacetic acid (oOPAA) in urine and the plasma levels of phenylalanine (phe) in children more than two years of age with phenylketonuria (PKU). If phe levels in blood rise above 0.35 mM (5.8 mg/100 ml) both aromatic acids are found regularly in urine. Typically, urinary concentrations of PPA are about 5 times higher than those of oOPAA. This report is based on the analysis of 94 samples from 51 children, on or off diet.
    Type of Medium: Electronic Resource
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  • 3
    Electronic Resource
    Electronic Resource
    Springer
    Archives of toxicology 44 (1980), S. 291-297 
    ISSN: 1432-0738
    Keywords: Tetrodotoxin ; 2-Amino-6-hydroxymethyl-8-hydroxyquinazoline ; (C9-base) ; Gas chromatography ; Mass spectrometry ; Autopsy material
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Description / Table of Contents: Zusammenfassung Eine gaschromatographische Methode zum Nachweis von Tetrodotoxin im Obduktionsmaterial wird beschrieben. Das Derivat (2-Amino-6-hydroxymethyl-8-hydroxychinazolin, C9-Base), das sich durch die Einwirkung der Alkalilauge auf Tetrodotoxin gewinnen ließ, wurde schließlich durch Gaschromatographic nachgewiesen. Die Massenspektren der trimethylsilyerten C9-Base werden neben den Ergebnissen der gaschromatographischen Untersuchung von acht tödlichen Intoxikationsfällen angegeben.
    Notes: Abstract A gas Chromatographic method for the detection of tetrodotoxin in autopsy material is described. The derivative (2-amino-6-hydroxymethyl-8-hydroxyquinazoline, C9-base), which was obtained from tetrodotoxin by alkali treatment, was finally detected by gas chromatography. The mass spectra of the trimethylsilylated (TMS) C9-base are presented together with the result of a gas Chromatographic investigation of 8 cases of fatal intoxication.
    Type of Medium: Electronic Resource
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  • 4
    Electronic Resource
    Electronic Resource
    Springer
    International archives of occupational and environmental health 45 (1980), S. 153-161 
    ISSN: 1432-1246
    Keywords: Pentachlorophenol ; High-performance liquid chromatography ; Gas chromatography ; Biological monitoring ; Pentachlorphenol ; Hochdruck-Flüssigkeits-Chromatographie ; Gaschromatographie ; Biological monitoring
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Description / Table of Contents: Zusammenfassung Für die Bestimmung von freiem Pentachlorphenol in der Luft und im Blut wurden leistungsfähige chromatographische Routineverfahren ausgearbeitet. Für die Raumluftbestimmung wird Pentachlorphenol durch Einleiten von Luft in einer Vorlage angereichert und nach Aufarbeitung in freier Form durch Hochdruck-Flüssigkeits-Chromatographie quantitativ erfaßt. Alternativ kann die Analyse nach Derivatisierung durch Kapillar-Gaschromatographie erfolgen. Freies Pentachlorphenol im Vollblut wird nach Aufarbeitung und Derivatisierung durch Kapillar-Gaschromatographie in Verbindung mit dem Elektroneneinfang-Detektor quantitativ bestimmt. Bei den beschriebenen chromatographischen Methoden sind die Eichkurven über den angegebenen Konzentrationsbereich linear. Die gaschromatographische Trennung blieb über den gesamten Untersuchungszeitraum völlig reproduzierbar. Die problemlose Derivatisierung läßt die beschriebene gaschromatographische Methode in Verbindung mit einem automatischen Probengeber für das biological monitoring auch größerer Kollektive geeignet erscheinen.
    Notes: Summary Efficient chromatographic procedures for the determination of free pentachlorophenol in air and in blood have been developed. Free pentachlorophenol from the indoor environment is preconcentrated in an impinger. Following a simple extraction, it is detected by high performance liquid chromatography without derivatisation. An alternate method is capillary gas chromatography of a suitable derivative. Unchanged pentachlorophenol in whole blood is similarly derivatised and determined quantitatively by capillary gas chromatography using an electron capture detector. The calibration curves of the described chromatographic methods were linear within the specified concentration range. Reproducibility of gas chromatographic separation remained unchanged during the whole research period. Owing to its relative simplicity, the described gas chromatographic method is advantageous for the biological monitoring of large collectives.
    Type of Medium: Electronic Resource
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  • 5
    Electronic Resource
    Electronic Resource
    Springer
    Chromatographia 13 (1980), S. 651-660 
    ISSN: 1612-1112
    Keywords: Capillary columns, glass ; Gas chromatography ; Column preparation
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary Glass capillary column chromatography is the most rapidly growing part of gas chromatography. There are many complex new analytical tasks and they require special capillary columns. Fortunately there is a wide range of column preparation methods available, and they make the preparation of glass capillary columns a more varied job than that of packed columns. In this paper these methods are reviewed and suggestions are given for making task-oriented columns.
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  • 6
    ISSN: 1612-1112
    Keywords: Configuration ; Chiral phases ; Gas chromatography ; Isovaline
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary The D-(resp. R) configuration of isovaline (=2-ethylalanine) was proved for the peptide antibiotics antiamoebin, Tü 165 (CBS 382.62), stilbellin, samarosporin (=emerimicin IV), suzukacillin B (A), trichotoxin A-40 and A-50. This contradicts the previously reported L-configuration for isovaline in antiamoebin and emerimicin IV. The configuration was determined by GC of the N-trifluoroacetyl-isovaline n-propyl ester on glass capillary columns coated with the chiral stationary phase N-propionyl-L-valine tert.-butylamide polysiloxane (Chirasil Val). The D-configuration of the isovaline from trichotoxin A-40 was also established independently using GC of N-pentafluoro-propionyl-isovaline (+)-3-methyl-2-butyl esters on glass capillary columns coated with OV 17.
    Type of Medium: Electronic Resource
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  • 7
    Electronic Resource
    Electronic Resource
    Springer
    Chromatographia 13 (1980), S. 567-571 
    ISSN: 1612-1112
    Keywords: Gas chromatography ; Helium detector
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary Four main factors which determine the shape and the polarity of the helium detector signal are discussed. All possible responses of this detector, both in elution and in vacancy chromatography, are presented and special attention is drawn to the intermediate region. The idea of ionization vacancy is introduced for the specific case of two components which are unresolved by the column and to which the detector responds with different sensitivity.
    Type of Medium: Electronic Resource
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  • 8
    Electronic Resource
    Electronic Resource
    Springer
    Chromatographia 13 (1980), S. 574-575 
    ISSN: 1612-1112
    Keywords: Gas chromatography ; Xylenol isomers ; Sugar derivatives as liquid phases
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary Adenosine, guanosine and inosine used as liquid phases in gas chromatography permits the separation of all six xylenol isomers.
    Type of Medium: Electronic Resource
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  • 9
    Electronic Resource
    Electronic Resource
    Springer
    Chromatographia 13 (1980), S. 61-67 
    ISSN: 1612-1112
    Keywords: Optimization ; Carrier gas velocity ; Gas chromatography ; Influence of temperature on optimum velocity
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Zusammenfassung Die Wahl der mittleren, linearen Trägergasgeschwindigkeit bei der Analyse von Mehrkomponentengemischen unter isothermen und temperaturprogrammierten Bedingungen wird diskutiert. Es wird gezeigt, daß stets eine Trägergasgeschwindigkeit gewählt werden sollte, die mindestens gleich, besser jedoch höher ist, als die optimale Gasgeschwindigkeit für den ersten Peak, gemessen bei der Starttemperatur (Temperaturprogramm) oder bei der eingestellten Ofentemperatur (isotherme Fahrweise).
    Type of Medium: Electronic Resource
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  • 10
    Electronic Resource
    Electronic Resource
    Springer
    Chromatographia 13 (1980), S. 686-692 
    ISSN: 1612-1112
    Keywords: Gas chromatography ; Micropacked columns in GC ; Microparticles
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary Porous silica microparticles designed for modern liquid chromatography have proven effective in gas chromatography. Columns of 35–50 cm gave plate heights as low as 3.3 particle diameters and speeds of 2400 theoretical plates per second or 500 effective theoretical plates per second. Inlet pressures up to 70 atmospheres were required using hydrogen as carrier gas. The particles as received were too retentive for fast chromatography and gave asymmetric peaks. A coating of fluorosilicone oil overcame both problems. Other coatings were less effective. Bonded phases proved less satisfactory on both counts and also gave substantially less efficient columns and greater flow resistance. Column efficiency and flow resistance were sharply dependent on physical properties of the particles. The most efficient packing was clearly spherical particles of 5–10 μm diameter with narrow size distribution, pore diamters about 50 nm, BET surface areas of 25–50 m2/g and surfaces modified with trifluoropropyl silicone. A six-component hydrocarbon sample was separated in 33 s with a resolution of 4 for the most difficult pair and in 2.6 s with a minimal resolution. Performance was limited by end effects and by available pressure so that much better performance can be expected from longer columns and higher pressures.
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  • 11
    Electronic Resource
    Electronic Resource
    Springer
    Chromatographia 13 (1980), S. 752-754 
    ISSN: 1612-1112
    Keywords: Xylenol isomers ; Gas chromatography ; Polyols and polyethers as stationary phase ; Hydrogen bonding
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary Xylenol isomers can be resolved on most polyols (sugars or sugar alcohols) and polyethers (polyethylene glycol or polypropylene glycol) with hydrogen-bonding interaction. They are separated on vinical polyols which have more hydroxy hydrogen than tetrol, and even on vicinal triol when its hydroxy hydrogen is acidic (stronger proton donor). The stronger is the hydrogen bonding interaction between xylenols and the liquid phase, the better is the separation of 2,4- and 2,5-xylenol, and the poorer the separation of 2,4-and 2,3-xylenol.
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  • 12
    ISSN: 1432-0878
    Keywords: Preputial glands ; Nude mice ; Ultrastructure ; Gas chromatography
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine
    Notes: Summary The preputial glands of male nude (nu/nu) mice were analyzed by a combination of electron microscopy and gas chromatography to determine whether or not they are affected, like developing hairs and nails, by the nu/nu genotype. Results of the analyses revealed no differences between the glands of nude and normal male mice in either their ultrastructural characteristics or lipid secretory products.
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  • 13
    Electronic Resource
    Electronic Resource
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 3 (1980), S. 89-90 
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Capillary, glass ; Histamine TMS derivatives, complete separation, 2 minutes ; NPD used for quantitation down to 20 pg ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Complete separation of the TMS derivatives of histamine, 1-methyl histamine and 3-methyl histamine was achieved in two minutes in a 7 m × 0.25 mm column coated with SP 2250. Using NPD, histamine was detectable at levels as low as 20 pg. This offers a rapid, sensitive procedure with potential for clinical diagnosis and food analysis.
    Additional Material: 3 Ill.
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  • 14
    Electronic Resource
    Electronic Resource
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 3 (1980), S. 301-302 
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Polychlorinated biphenyls ; Liquid crystal phase ; Choice of stationary phases for analysis ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 2 Tab.
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  • 15
    Electronic Resource
    Electronic Resource
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 3 (1980), S. 351-352 
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Injector ; Concentrator ; Electrically heated inlet ; Capillary columns ; Vapor sampler ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 2 Ill.
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  • 16
    Electronic Resource
    Electronic Resource
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 3 (1980), S. 86-86 
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Recycle chromatography ; Multiple-pass chromatography ; Thermal focussing ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
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  • 17
    Electronic Resource
    Electronic Resource
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 3 (1980), S. 146-146 
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Cold trap heating ; Thermal focussing ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 1 Ill.
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  • 18
    Electronic Resource
    Electronic Resource
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 3 (1980), S. 25-27 
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Instrumental modification to multidimensional separation ; Application with packed columns on complex sample composition ; Indene to pyrene range in coal tar ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 3 Ill.
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  • 19
    Electronic Resource
    Electronic Resource
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 3 (1980), S. 91-91 
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Capillary, glass ; Static coating technique details ; End-sealing without failure, under ethanol ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
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  • 20
    Electronic Resource
    Electronic Resource
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 3 (1980), S. 195-195 
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Columns, packed ; High resolution ; Packing apparatus ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 1 Ill.
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  • 21
    Electronic Resource
    Electronic Resource
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 3 (1980), S. 298-298 
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Capillary, glass ; Closing technique for static coating ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 1 Ill.
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  • 22
    Electronic Resource
    Electronic Resource
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 3 (1980), S. 302-302 
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Capillary ; Fitting silica capillary columns ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
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  • 23
    Electronic Resource
    Electronic Resource
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 3 (1980), S. 303-305 
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Capillary columns ; Surface modification ; Sulfur dioxide treatment ; 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
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  • 24
    Electronic Resource
    Electronic Resource
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 3 (1980), S. 473-474 
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Capillary, glass ; Complex wax ester mixtures ; Resolution of components by total carbon number and by degree of unsaturation ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A glass capillary GC method providing high resolution analysis of complex wax ester mixtures is described. The two key parameters needed for evaluating a wax ester mixture for industrial utility - the total carbon chain length and the number of carbon-carbon double bonds present in each component - are simply and rapidly obtained by this method.
    Additional Material: 3 Ill.
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  • 25
    Electronic Resource
    Electronic Resource
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 3 (1980), S. 405-410 
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Determination of adsorption ; Irreversible adsorption on glass columns made visible ; Fluorescent compound PMBF2 ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: PMBF2, a pyrromethene pigment, can be used in gas chromatography. Because of its fluorescence, adsorption sites on glass columns and connections can be traced in situ. The compound can be employed to check the inertness of glass surfaces after deactivation procedures. Some applications are described.
    Additional Material: 7 Ill.
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  • 26
    Electronic Resource
    Electronic Resource
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 3 (1980), S. 525-526 
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Capillary, glass ; Static coating ; Filling the column by pressure, not by vacuum ; Device for filling by pressure ; 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
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  • 27
    Electronic Resource
    Electronic Resource
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 3 (1980), S. 521-522 
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Computerized gas chromatography/mass spectrometry ; Capillary, OV-73 fused silica ; On-column injection ; Alkyl porphyrins ; Bis(trimethylsiloxy)silicon(IV) derivatives ; Fused silica as a GC/MS interface ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 1 Ill.
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  • 28
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Capillary, glass ; Electron capture detection ; Analysis of carboxylic acids and phenols in water ; Extractive alkylation ; Pentafluorobenzyl derivatives ; Steam condensate and domestic sewage effluent ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A method is presented for the simultaneous determination of a wide range of carboxylic acids and phenols in water. Extractive alkylation is used with the tetrabutylammonium ion as counter ion and pentafluorobenzylbromide as alkylating agent. Extracts are analyzed by glass capillary gas chromatography and electron capture detection. Using one ml of water sample, the detection limit lies in the range of 1-10 μg/l. Application has been made to the analysis of steam condensate and domestic sewage effluent.
    Additional Material: 7 Ill.
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  • 29
    Electronic Resource
    Electronic Resource
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 3 (1980), S. 627-633 
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Vaporizing injectors ; Dicrimination of high-boiling components ; Elution out of the syringe needle ; “Hot needle”, “solvent flush” techniques ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Unequal elution of sample components of different volatility out of the syringe needle is one of the major causes for discrimination occuring during the injection, i.e. the phenomena which results in peak areas for the high boiling compounds which are too small compared with the volatiles. This problem, associated with all vaporizing injectors that are used with syringes, can be minimized by careful choice of the needle handling technique. Various methods are compared experimentally. The “solvent flush” method is discussed in detail and demonstrated to be ineffective for reducing losses in the syringe needle. The “hot needle” technique, where the empty needle is preheated in the injector before pushing the plunger, was found to be superior or equal to an improved “solvent flush” method (which included preheating the needle and omitting the air plug between sample and flushing solvent. Generally it was found that the discrimination due to the syringe needle was reduced for larger sample volumes, although no further changes were noticed when these exceeded 2.5 to 3μl.
    Additional Material: 6 Ill.
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  • 30
    Electronic Resource
    Electronic Resource
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 3 (1980), S. 641-642 
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Capillary, glass ; Polar open-tubular columns ; Silar 10CP, 0.2% ; Recoating of capillary columns to restore efficiency ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 4 Ill.
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  • 31
    Electronic Resource
    Electronic Resource
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 3 (1980), S. 107-114 
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Capillary, glass ; Two-dimensional GC ; Odour evaluation ; Fraction collection, heart-cutting and enrichment ; Applications, essential oil analysis ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A simple but effective GC approach to odour evaluation and fraction collection with capillary columns is described. An allglass device splits the column effluent, with one splitter arm going to an FID. For odour evaluation, the other splitter arm is led via teflon tubing to the nose. Off-line heart-cutting is carried out by collecting the split effluent on a glass capillary microtrap, the inner walls of which are coated with OV-101. This allows recovery of nanogram amounts of material. Multipass operation or repeated collection leads to preparative capillary GC for further spectroscopic investigation. These techniques do not involve sophisticated equipment or valves. Applications of this type of smell analysis, heart-cutting and enrichment in the analysis of Rhododendron fragrantissimum essential oil, black pepper essential oil and hop essential oil, illustrating the versatility of the systems, are presented.
    Additional Material: 7 Ill.
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  • 32
    Electronic Resource
    Electronic Resource
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 3 (1980), S. 169-171 
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Glass capillary columns ; Trimethylsilyl derivatives ; Pregnant mares' urine estrogens ; Estrone-equilin separation ; OV-225, Silar 10C stationary phases ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Glass capillary columns coated with OV-225 and Silar 10C were used to analyze estrogens (as their trimethylsilyl derivatives) present in pregnant mares' urine. Such columns provide better resolution in a shorter time than the corresponding packed columns, as exemplified by the separation of estrone from equilin.
    Additional Material: 2 Ill.
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  • 33
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    Electronic Resource
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 3 (1980), S. 196-196 
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Capillary, glass ; Persilylation ; Barbiturates ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 2 Ill.
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  • 34
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    Electronic Resource
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 3 (1980), S. 493-496 
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Capillary, glass ; Persilylation procedure ; Discussion of experimental parameters ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Persilylated glass capillary columns are the most universal GC columns available. They are relatively easy to prepare, but there is nevertheless a great need for helpful practical instructions. In the recent literature, methods and conditions for the preparation of persilylated columns have been recommended, but these might confuse the individual column maker, since they seem to originate from limited observations rather than from comprehensive investigation. They will hardly help to make column preparation safer. This paper attempts a summarized view of the present experience with persilylation and provides basic information for column makers.
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  • 35
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    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 3 (1980), S. 523-524 
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Precoating capillary columns ; Aromatic amines ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 3 Ill.
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  • 36
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    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 3 (1980), S. 527-528 
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Capillary, glass ; Surface deactivation ; High temperature silylation ; Cyclic trifluoropropylsiloxanes ; Improved surface wettability ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 1 Ill.
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  • 37
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    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 3 (1980), S. 124-128 
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Series-coupled chemically differing columns ; Fundamental studies on the properties for basic theory started ; Retention time and separation efficiency ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Basic expressions are derived for both the retention time and the effective separation factor in serially coupled GC columns. The retention time is determined by two main parameters. The first is the fractional time spent by an unretarded solute in each column which, in turn, is determined by the relative column lengths and flow velocities through each column. The second parameter is the relative mass distribution coefficient of a particular solute in each column; a variable that can be adjusted by changing the relative temperatures of the columns. The expression for the effective separation factor relates the measured separation factor for the series combination to the separation factors on the individual columns, the fractional time spent by an unretarded peak in each column, as well as the relative values of the mass distribution coefficients of a particular solute on the different columns.
    Additional Material: 5 Ill.
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  • 38
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    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 3 (1980), S. 129-132 
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Quantitative determination of the drug derivative in 1 ml biological fluid ; 10 ng/ml level ; Standard curve ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: 1-(o-methoxyphenoxy)-3-isopropylamino-2-propanol hydrochloride (moprolol, OmeralR), is a new β-adrenergic blocking agent. A gas chromatographic method for determining unchanged moprolol in human biological fluids has been developed. After solvent extraction, a bis-trifluoroacetyl derivative was formed and measured by an electron capture detector. The quantification was checked by using an internal standard (pronethalol), which was added to all samples. The electron capture response was linear between 10 and 500 ng/ml. To avoid contamination of the peaks, careful extraction was imperative. The main advantages offered by the described method are: specificity, high sensitivity (10 ng.ml-1) and the small amount of biological fluids (1 ml plasma a. e.) required.
    Additional Material: 4 Ill.
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  • 39
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    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 3 (1980), S. 648-650 
    ISSN: 0935-6304
    Keywords: Gas chromatography ; N-P detector ; Sequential simplex optimization ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 2 Ill.
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  • 40
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    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 3 (1980), S. 309-310 
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Amino-carboxylic acid ; Silylation ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 2 Ill.
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  • 41
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    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 3 (1980), S. 326-332 
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Column chromatography ; Run comparison with corrections for variations in injected sample sizes ; Chromatogram reconstruction on a graphics terminal ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The application of a Hewlett-Packard 3354 B Laboratory Automation System has been studied in order to compare a series of gas chromatographic analyses. A computer program has been designed for the chromatogram reconstruction of all valid sample runs from a system subsequence on an HP-2648 A graphics CRT terminal. The detector signals of the runs are compensated for variations in injected sample sizes when a number of conditions are met.
    Additional Material: 5 Ill.
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  • 42
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    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 3 (1980), S. 359-360 
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Mass spectrometry ; All-glass interface ; Fused silica ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 2 Ill.
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  • 43
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    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 3 (1980), S. 23-24 
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Capillary, glass or metal ; Connecting cement ; Silver chloride ; Heat-stable to 400°C ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 4 Ill.
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  • 44
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    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 3 (1980), S. 248-252 
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Column loadability - overload phenomenon ; Non-classical approach to theory of loadability ; Effect on retention times, peak shape ; Effect of column length ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The usual concepts of the dynamics of an overloaded solute band fail to explain several phenomena such as the typical “leading-tail” shape and retention deviations exhibited by overloaded peaks, and why these defects are more commonly observed in short columns. These and other related deviations from theory can be rationalized by a non-classical approach to the overloading phenomenon.
    Additional Material: 4 Ill.
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  • 45
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    Journal of High Resolution Chromatography 3 (1980), S. 286-290 
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Capillary ; Discrimination due to FID ; Effect of carrier gas flow changes on detector sensitivity ; Hydrogen as carrier gas ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The sensitivity of an FID may change when the carrier gas flow rate changes during a chromatographic run. Sample parts which are eluted at reduced FID sensitivity produce a reduced peak area, hence are discriminated as compared to other components. Sensitivity changes were studied for hydrogen as carrier gas. For the detector tested, differences in the carrier gas flow rates of 1 ml/min shifted the FID sensitivity by 1 to 5% (depending on the fuel gas supply). Thus the stability of the sensitivity is no longer ensured as soon as the carrier gas flow rate is changed manually or by an automatic programmer during an analysis. Sensitivity drifts may also occur during temperature programmed runs with a pressure regulated carrier gas supply since the gas flow through the capillary drops with increasing temperature. Such shifts in the response became noticeable as soon as relatively high carrier gas flow rates combined with long range temperature programmes were used. The typical patterns of such discriminations are shown, closing with a discussion on the possibilities for minimizing such undesired effects.
    Additional Material: 5 Ill.
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  • 46
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    Journal of High Resolution Chromatography 3 (1980), S. 583-584 
    ISSN: 0935-6304
    Keywords: Gas chromatography ; (Fused silica) capillary columns ; Intermediate test ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 2 Ill.
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  • 47
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    Journal of High Resolution Chromatography 3 (1980), S. 87-88 
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Capillary, wide-bore glass WCOT ; Fourier Transform Infrared/glass capillary GC on-the-fly ; Coupling successful ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: By the use of a wide-bore WCOT capillary column, it was possible to obtain the first on-the-fly GC/FT-IR spectra with a WCOT column. This wide-bore WCOT column gave improved separation, as compared to a SCOT column, and yielded identifiable infrared spectra for a real sample.
    Additional Material: 2 Ill.
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  • 48
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    Journal of High Resolution Chromatography 3 (1980), S. 299-300 
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Capillary, WCOT glass ; Urea herbicides ; s-Triazines herbicides and metabolites ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The authors have shown that capillary columns are perfectly adequate for the separation of s-triazine herbicides and urea herbicides. The method presented remains adequate when the initial molecules are accompanied by some of their metabolites.
    Additional Material: 4 Ill.
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  • 49
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    Journal of High Resolution Chromatography 3 (1980), S. 307-308 
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Volatile polymers ; Polyethylene glycols ; Comparison between CPG and ofter methods ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 3 Tab.
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  • 50
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    Journal of High Resolution Chromatography 3 (1980), S. 352-354 
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Short capillary columns ; Rapid analysis ; Polycyclic aromatic hydrocarbons ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 4 Ill.
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  • 51
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    Journal of High Resolution Chromatography 3 (1980), S. 166-168 
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Packed columns ; Single compounds of special interest accurately analysed in multicompound mixtures ; Separation efficiency in MDSS separation multiplied, therefore often comparable to capillary GC separation ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Methanol, 2-Me-propanol-2, propanol-2, benzene, toluene and xylenes in gasoline blends were determined using a valveless multi-dimensional switching system (MDSS) with two packed columns and temperature programming.Compounds of interest, interfering with paraffins and naphthenes, were in a sequence of four heart cuts transferred onto the second column. The resulting baseline separation enabled precise quantitative measurement within a short analysis time. Instrument settings, times of switching and integration parameters were stored in an instrument memory file (user table) and thus high precision in the measurements was achieved.
    Additional Material: 3 Ill.
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  • 52
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    Journal of High Resolution Chromatography 3 (1980), S. 333-336 
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Liquid crystal ; N,Ń, Bis (p-phenylbenzylidene)-α, α′-bi-p-toluidine (BPhBT) ; Steroids ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A gas-chromatographic separation of underivatized steroids is described, in which the liquid crystal N,Ń-bis(p-phenylbenzylidene)α,α′-bi-p-toluidine (BPhBT) was used isothermally at 265°C for the stationary phase. The nematic range of this crystal is 247 to 403°C. Use of the BPhBT crystal allowed operations in a temperature range where steroids are volatile and unlikely to display broad elution peaks and long retention times.With columns precoated with 2.5 weight percent of BPhBT, steroids containing minor structural differences in the ring system were readily differentiated. For example, 5-androsten-17α-ethinyl-3β, 17β-diol was found to elute more rapidly than its 3-keto analog, ethisterone. Ethisterone was distinguished readily also from its 19-nor analog, norethisterone. Additionally, differences in side-chain functionality and resultant molecular dimensions facilitated the separation of steroids of identical ring structure, as in the comparison of cholesterol with methyl 3β-hydroxy-5-cholenate and 25-hydroxycholesterol.An enhancement of separation according to the molecular length-to-breadth ratio was observed; in general, the larger this length-to-breadth ratio, the greater the retention period on the column.
    Additional Material: 4 Ill.
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  • 53
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    Journal of High Resolution Chromatography 3 (1980), S. 357-358 
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Capillary column, glass ; Interface, home-made ; Headspace analysis ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 3 Ill.
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  • 54
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    Journal of High Resolution Chromatography 3 (1980), S. 411-412 
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Capillary, glass ; All-glass T-joints and manifolds with small dead volume, production of ; Up to five-channel outlet splitter ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 2 Ill.
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  • 55
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    Journal of High Resolution Chromatography 3 (1980), S. 419-420 
    ISSN: 0935-6304
    Keywords: Meprobamate ; Overdose toxicology ; Plasma monitoring ; Gas chromatography ; High-pressure liquid chromatography ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 2 Ill.
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  • 56
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    Journal of High Resolution Chromatography 3 (1980), S. 447-451 
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Capillary, glass ; Organic gas phase cigarette smoke ; Volatile phase cigarette smoke ; Heated injection ; Nitrogen-phosphorous detector (NPD) ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A heated injection system for a microprocessor-controlled GC has been developed for the (GC)2 analysis of the volatile phase of whole smoke of a cigarette. Effects of injection port temperature and the presence of a Cambridge filter pad are demonstrated. Chromatograms are shown for smoke samples with and without a Cambridge Filter with the sample valve oven at 25°, 165° and 205°C. The use of a flame ionization and a nitrogen-phosphorous detector is illustrated.
    Additional Material: 7 Ill.
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  • 57
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    Journal of High Resolution Chromatography 3 (1980), S. 461-470 
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Series-coupled columns equipped with different stationary phases ; Independent temperature control of columns ; Retention time expressions ; Theory ; Selectivity control ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The promising technique of controlling chromatographic selectivity by the adjustment of individual column temperatures in systems of series-coupled columns is investigated by means of a general model incorporating the effects of temperature and mobile phase compressibility. Expressions are derived for the linear flow velocity, the effective partition coefficient and the retention time for a system of n columns assuming an ideal mobile phase gas, under conditions of constant overall pressure drop and neglect of the temperature dependence of the mobile phase viscosity. The results indicate the importance of thermodynamic parameters, relative to parameters influencing the linear flow velocity, in determining the effect of temperature on the chromatographic retention time. Numerical results are illustrated graphically for two-column systems which are discussed in greater detail. Switching of columns is also discussed and it is shown that even if thermodynamic contributions remain unchanged, non-thermodynamic contributions have a notice-able effect.
    Additional Material: 11 Ill.
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  • 58
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    Journal of High Resolution Chromatography 3 (1980), S. 537-544 
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Chromatographic properties of glass surfaces ; Fluorad FC 431 ; Glass capillary GC of basic compounds ; Modification of glass surfaces ; Deactivation of glass surfaces ; Acid-base behaviour of GC columns ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: “Leaching” or “etching” by strong mineral acids seems to be a necessary pretreatment step for the most commonly used deactivation procedures of glass capillaries by reaction with either polyethylene glycol or silylation reagents. The acidic sites which are formed on the surface during this acid treatment cannot be completely removed by the subsequent deactivation process. This drawback can be overcome by performing the leaching with water vapour, resulting in an accumulation of cations at the surface and a decrease in the number of silanol groups. Capillaries of this type show excellent properties for the chromatography of strongly basic compounds. After the wash-out of the alkaline surface layer, the acidity of the support is suited for the chromatography of strongly basic as well as strongly acidic compounds. Due to a lack of reactive acidic sites, special deactivation procedures have to be applied to capillaries produced in this way.
    Additional Material: 5 Ill.
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  • 59
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    Journal of High Resolution Chromatography 3 (1980), S. 21-22 
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Capillary, glass ; Deactivation ; Dynamic vapour-phase silylation ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 1 Ill.
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  • 60
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Capillary, glass ; Preparation of deactivated capillaries for routine analysis ; Easy deactivation and pretreatment steps described in detail ; Comparison of different modes given ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A new surface pretreatment for the preparation of wall-coated open tubular (WCOT) glass capillary columns has been evaluated. This technique involves the application of a non-extractable layer of Superox™-4, a 4,000,000 MW polyethylene glycol, to the glass surface as a pretreatment and deactivation agent. Unlike other polyethylene glycols, Superox-4 is stable at high temperatures (〉 300°C) in the absence of oxygen, coats smoothly onto a bare glass surface and resists droplet formation. WCOT columns (SE-54, Carbowax 20M, and SP-2250) prepared using this technique are compared to columns prepared using a modified Grob [2,3] BaCO3 procedure. The Superox-4 pretreated columns were equal or superior in quality to the BaCO3 pretreated columns, based on the appearance of an activity standard and the effective theoretical plates (Neff) per meter. Chromatograms showing practical application of the WCOT columns prepared using both methods is given.
    Additional Material: 12 Ill.
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  • 61
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    Journal of High Resolution Chromatography 3 (1980), S. 35-36 
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Capillary, glass ; Enantiomer separation ; Chiral stationary phase ; D.L. proline and D. L. secondary amines ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 2 Ill.
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  • 62
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    Journal of High Resolution Chromatography 3 (1980), S. 197-198 
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Capillary, glass ; Introducing phenyl groups by persilylation ; Dependence of wettability on density of phenyl groups ; Practical instructions ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 1 Tab.
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  • 63
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    Journal of High Resolution Chromatography 3 (1980), S. 241-247 
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Capillary, glass ; Quantitative analysis at 10-10g level ; Steroids in urine ; Amino acid fluorobutyrates (19 in 35 min) ; Installation of glass capillaries ; Connection to FM-ECD ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Glass capillary columns are ideal for analysis of urinary steroid profiles (i.e. the total steroid neutral fraction without prior separation into sub-groups).In this paper performance of both SCOT and wide-bore WCOT columns has been compared, resulting in no significant quantitative difference on urine extracts run as trimethylsilyl ether derivatives. However, because of increased efficiency the WB-WCOT column exhibited more sensitivity in measurement of small amounts of 11-ox-aetiocholanolone. Sensitivity of other steroids was greatly enhanced by use of either SCOT or WB-WCOT, leading to an almost tenfold increase over conventional packed columns (e.g. androsterone and aetiocholanolone 〈 40 μg per 24 h urine sample). A simple splitless injection system (based on a design of Dr. W. Greenaway, Oxford University) is presented.Experiments were also carried out using a SCOT column in conjunction with an FM-electron capture detector. Whilst efficiency was impaired due to the design of the detector, use of He (carrier) and N2 (make up gas) showed that several steroid derivatives could be easily measured at well below the 10-10 g level with much more rapid retention times than with a 1½m packed column. Highly successful separation of 19 amino acids (as fluoro-acyl derivatives) was achieved in 35 minutes using a SCOT (30 m) SP2100 column.
    Additional Material: 12 Ill.
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  • 64
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    Journal of High Resolution Chromatography 3 (1980), S. 311-312 
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Fused silica capillaries ; Free amines ; Humidity of carrier gas ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 1 Ill.
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  • 65
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    Journal of High Resolution Chromatography 3 (1980), S. 471-472 
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Capillary, fused silica ; Element-selective MED ; Organometallics ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 3 Ill.
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  • 66
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    Journal of High Resolution Chromatography 3 (1980), S. 528-530 
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Two-phase derivatization technique ; Yeast ; Splitless injection ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 2 Ill.
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  • 67
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    Journal of High Resolution Chromatography 3 (1980), S. 545-550 
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Capillary, fused silica columns ; Selective detectors: TSD, ECD, FPD ; POTW sludge extracts ; Effluent splitter ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Combination of various GC detectors by using a Varian effluent splitter with glass capillary columns has been found to be a rapid procedure for profiling organics extracted from sludges and river sediments. The selectivity and the increased sensitivity of the thermionic nitrogen-phosphorus detector (TSD), the electron capture detector (ECD), and the flame photometric detector (FPD) over the flame ionization detectors (FID) or mass spectrometers allow the detection of compounds present at trace levels without need for extensive sample cleanup. Furthermore, the combination of two selective detectors may supplement the information with regard to the chemical functionalities required for structure elucidation.
    Additional Material: 3 Ill.
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  • 68
    ISSN: 0935-6304
    Keywords: Gas chromatography ; High performance liquid chromatography ; Theoretical basis of column chromatography in multicomponent separations ; Required value of peak resolution and accuracy of obtained, quantitative method ; Plate height of solute with capacity ratio equal to one or approaching to infinity ; Linearity between peak width and retention value ; High efficient GC columns ; HPLC small-bore column ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The point of our published papers since 1957 is reviewed. The relations between the required value of peak resolution, K1 (or R), and peak separation, K3 (eqn 9); K1 and relative accuracy of a peak height quantitative method, Ph (eqn. 10); K1 and relative accuracy of a peak area method, Pa, (eqn. 12) at different concentration ratios, φ, are derived. The final result in Table 2 shows a large influence of φ on the required value of K1.The approximately linear relation between peak width and retention value (eqn. 18) exists not only in GC. but also in HPLC. Plate height values H1 and H∞ for a solute with capacity ratio, k′, equal to unity or approaching infinity, respectively, are used to evaluate the column efficiency (eqn. 20). The measuring methods (eqn. 21,22,23) and parameters effecting on H1 and H∞ are given for GC packed column (eqn. 24), GC open tubular column (eqn. 25) and HPLC (eqn. 26). In the light of this, columns of high efficiency were developed. Some typical chromatograms for high speed analysis and separation of complex mixtures are given.
    Additional Material: 16 Ill.
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  • 69
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    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 3 (1980), S. 585-586 
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Capillary, glass or fused silica ; Adsorptive and catalytic activity ; Distinction of effects ; Discussion of active sites ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 1 Ill.
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  • 70
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    Springer
    Chromatographia 13 (1980), S. 73-84 
    ISSN: 1612-1112
    Keywords: Gas chromatography ; Gas hold-up time ; Dead time
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary The two approaches used for the calculation of the gas hold-up time and thus, the adjusted retention time are outlined, first for the restricted case when the carbon numbers of the three homologues used for the calculation are evenly spaced (c3−c2=c2−c1) and then, for the general case when (c3−c2) differs from (c2−c1). The basic difference in the philosophy of the two approaches is shown.
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  • 71
    ISSN: 1612-1112
    Keywords: Gas chromatography ; On-column abstraction ; Aliphatic aldehydes ; Amine antioxidants
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary The selective on-column abstraction of aliphatic aldehydes by gas chromatographic stationary phases containing N-iso-propyl N′-phenyl-p-phenylenediamine is described.
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  • 72
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    Chromatographia 13 (1980), S. 35-39 
    ISSN: 1612-1112
    Keywords: Gas chromatography ; Nitromethane ; Nitroalkanes
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary Impurities in commercially available nitromethane have been determined by gas-liquid chromatography using six different column packings. Besides nitromethane, 1-nitropropane, 2-nitropropane, acetonitrile, methanol, small amounts of ethanol and acetaldehyde have been detected. The presence of formaldehyde, ethyl acetate and acetone is probable. Mixtures containing comparable amounts of the four nitroalkanes could be separated on all columns, but plots of logarithms of the retention times vs. carbon number or boiling points of the nitroalkanes or column temperatures were linear only in case of columns packed with Porapak R and Q.
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  • 73
    ISSN: 1612-1112
    Keywords: Gas chromatography ; Column characterization ; Oxidation ; Stationary phases
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary The on-column oxidation of hydrocarbons commonly used as stationary phases in column characterization is investigated. In each case significant shifts of retention are observed, which may be negative or positive depending upon the polarity of the test solutes and the adsorptivity of the support material. In order to reduce the consequent uncertainties in the Rohrschneider [1] and McReynolds [2] polarity values, a new method of column characterization is proposed. The applicability of the new method is illustrated by a consideration of a range of silicone liquid phases.
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  • 74
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    Chromatographia 13 (1980), S. 207-208 
    ISSN: 1612-1112
    Keywords: Trace determination ; Hydrogen chloride ; Ethylene oxide ; Gas chromatography ; Chlorinated solvents
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary A method is described for the determination of small quantities of hydrochloric acid in two chlorinated organic solvents (CHCl3 and CCl4). An excess of gaseous ethylene oxide is added to a liquid sample; the 2-chloroethanol formed is then analyzed by gas chromatography. The procedure is simpler and more sensitive in comparison with other conventional methods. It can be modified for other organic solvents.
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  • 75
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    Chromatographia 13 (1980), S. 203-206 
    ISSN: 1612-1112
    Keywords: Gas chromatography ; Carrier gas purity ; Sample stability
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary The amount of oxygen which may be present in the gas volume corresponding to a peak is investigated and compared to the sample amounts. It is shown that even with high purity carrier gases one may have a significant excess of oxygen present at low sample amounts. Attention is drawn to the possibility of impurity build-up by diffusion e.g. through the septum.
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  • 76
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    Chromatographia 13 (1980), S. 263-270 
    ISSN: 1612-1112
    Keywords: Gas chromatography ; Metal complexes ; Enantiomers ; Isotopic composition
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary The high selectivity of complexation gas chromatography has been employed for enantiomer resolution and isotope separation. Thus, a chiral olefin, 3-methylcyclopentene, has been resolved analytically on optically active dicarbonyl-rhodium(I)-3-trifluoroacetyl-1R-camphorate in squalane. The deuterated ethylenes C2H4−nDn have been separated on the same rhodium(I)-containing stationary phase. The chiral aliphatic oxiranes epoxypropane andtrans-2,3-epoxybutane have been resolved on optically active nickel(II)-bis-3-trifluoroacetyl-1R-camphorate in squalane.
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  • 77
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The results of calculations of the transition energies and polarization in nucleotide bases performed by the CNDO/S CI method are compared with experimental data for long-wavelength and vacuumabsorption bands. The calculations and the analysis of experimental data testify to the existence of n - π* transitions in the first absorption bands of the bases. The study of double-stranded polynucleotides and DNA hypochromism based on the theoretical electronic characteristics of the bases and perturbation theory is performed. The role of stacking and complementary interactions within the hypochromic effect is cleared up. Two mechanisms for the shift of the fluorescence band maximum are investigated: two-proton transfer along H bonds and excimer formation. The study of H-bond potential curves shows the disadvantage of two-proton phototautomerism in the nucleotide base pairs in contrast to model systems. The possibility of excimer state formation in stacked homo- and heterodimers of nucleotide bases is shown within the extended-Hückel treatment. The nature of excimer minimum for the excited-state potential curve is analyzed.
    Additional Material: 4 Ill.
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  • 78
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    International Journal of Quantum Chemistry 17 (1980) 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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  • 79
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Studies concerning the effect of 2-alkyl pyridine N-oxides with different substituents on electron transfer, phosphorylation, and light-dependent proton transport in photosynthesizing membranes of chloroplasts were conducted. It is determined that 2-alkyl pyridine N-oxides with short alkyl chains stimulate the Hill reaction and light-dependent proton transport inside chloroplasts. Compounds having alkyl residues with 6-10 carbon atoms in the chain inhibit electron transport, ADP phosphorylation, and reduction of ferrocyanide in thylakoids. A conclusion is drawn on the presence of the hydrophobic “pocket,” which is of importance for organization of the electron-transport chain of chloroplasts, near photosystem II.
    Additional Material: 4 Ill.
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  • 80
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: This paper summarizes our findings on the effects of protons and neutral salt ions on intermolecular interactions and the self-organization of nucleotide systems in aqueous media, both at monomer and polymer levels. To gain quantitative information about these processes, methods were developed to determine the thermodynamic parameters of monomer association from the data obtained by various experimental techniques (NMR, UV spectroscopy, and spin labeling) and to estimate the individual contributions of base stacking and H-bonding in ordered structures of polynucleotides and their complexes. The main results obtained using these methods are as follows. (i) A difference was discovered in the effects of positive and negative charges on the stacking interaction between ionized and neutral molecules of nucleic heterocycles. Protonation strongly decreases the heterocycle ability to form ordered stacks whereas deprotonation slightly affects stacking. (ii) Base-phosphate interaction, which has not yet really been investigated, was studied. This interaction, along with base stacking, governs nucleotide association in water media. It appears upon protonation of the base moiety and increases with decreasing ionic strength. (iii) Base stacking was found to become stronger under the action of salt anions stabilizing the water structure and it became weaker under the action of destabilizing salt anions, both in monomer and polymer systems, which is indicative of an indirect mechanism of the anionic effects. It is essential that small salt ion additives acting by such a “distance” mechanism can affect the formation of ordered structures in nucleotide systems as strong as the direct interaction of the bases with protons. (iv) The results obtained suggest that an increase in solvent entropy upon the self-organization of nucleotide systems in aqueous media may be an important factor promoting these processes. (v) As follows from our data, specific weakening or strengthening of intermolecular interactions by protons and salt ions at small, physiological-range changes in pH or solvent salt composition seems to be an effective regulatory mechanism for the functioning of nucleotide systems.
    Additional Material: 8 Ill.
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  • 81
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    International Journal of Quantum Chemistry 17 (1980), S. 399-413 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: An attempt is made to refine the physical background underlying qualitative quantum-chemical concepts that are an essential component of the modern theory of chemical reactivity. The energy of electron delocalization in a transition state (stabilization energy, SE) is used as a measure of chemical reactivity. Using Coulson's integral representation for bond order matrix enables one to present the Woodward-Hoffmann rules and the effects of conjugated substitutents as theorems for a Hückel SE in alternant systems. A part of the results are extended to heteroatomic systems. The validity of the present treatment is discussed in terms of the SCF PPP theory.
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  • 82
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    International Journal of Quantum Chemistry 17 (1980), S. 415-428 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The Fock generating function method is employed for the separation of spin variables into two-particle transition density matrices. Their spatial components introduced by McWeeny are expressed through Schrödinger's coordinate wave functions. Some nontrivial integral relations between these components and the charge and transition spin density matrices are obtained. The interrelation between the mentioned spatial components and the Matsen-Poshusta symmetrized density matrices of an arbitrary spatial function is found.
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  • 83
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: This paper investigates the polarization effects associated with functional processes in photosynthetic membranes.
    Additional Material: 6 Ill.
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  • 84
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: We use a previously proposed variation-perturbation method to calculate the electric polarizabilities and the electric dipole moment at equilibrium nuclear distance of the BH molecule. We obtain 3.56 × 10-24 cm3 for the perpendicular polarizability αxx and 3.22 × 10-24 cm3 for the parallel polarizability αzz. Our result for the electric dipole moment μ0 is 1.734 debye units; there is no reliable experimental result to compare it with.
    Additional Material: 3 Tab.
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  • 85
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    International Journal of Quantum Chemistry 17 (1980), S. 485-500 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A method for direct configuration-interaction (CI) calculations with a multiconfigurational reference function is described. The reference state can contain several closed-shell electronic configurations and the CI expansion comprises all single and double replacements out of all these configurations. The resulting secular problem is solved using a variation-perturbation method. A number of examples are given showing the efficiency of the method. The largest CI expansion used in calculations with this program so far contains 76,471 spin- and space-symmetrized configurations.
    Additional Material: 4 Tab.
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  • 86
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    International Journal of Quantum Chemistry 17 (1980), S. 737-745 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A temperature correction to the Thomas-Fermi (TF) model of a neutral compressed atom has been given by Marshak and Bethe. The aim of the present work is to point out that, by formulating a variational principle, one may obtain approximate analytical solutions of the temperature-perturbed TF equation. As a test of the proposed theory, the total energy of a Ne atom, confined to a spherical container, has been calculated as a function of the container radius at T = 0°K. Comparison of the data obtained with energy values calculated by Ludeña, using a self-consistent-field Hartree-Fock approach, shows reasonable agreement. It is, therefore, concluded that the variational approach suggested in this paper is a sound one.
    Additional Material: 5 Tab.
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  • 87
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    International Journal of Quantum Chemistry 17 (1980), S. 1042-1042 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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  • 88
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    International Journal of Quantum Chemistry 17 (1980), S. 983-993 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A mathematical model to relate order and rotational motion in lipid hydrocarbon chains in biological membranes is proposed. Schrödinger equations with suitable potential functions for C—C rotations in lipid hydrocarbons chains have been solved to obtain wave functions characterizing these motions. For a free chain a threefold potential function has been assumed. The effect of collisions between neighboring chains in a membrane is considered by including another term (δ function) in the potential function.
    Additional Material: 4 Ill.
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  • 89
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    International Journal of Quantum Chemistry 17 (1980), S. 1007-1029 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Monte Carlo simulation results are reported for clusters consisting of 250 water molecules surrounding serine, both in the neutral form and in two zwitterionic conformers (in order to gain some insight into conformational effects). Calculations were carried out at 300 K and using two-body potentials obtained by means of quantum-mechanical calculations. The spatial dependence of the average interaction energies was investigated. The solvation structure was investigated by means of radial distribution functions and probability density maps, which showed a few water molecules directly solvating the hydrophilic groups and, beyond them, a more or less rich and complex hydrogen-bonded network of solvent molecules.
    Additional Material: 16 Ill.
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  • 90
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    International Journal of Quantum Chemistry 17 (1980) 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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  • 91
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: La méthode d'analyse de la densité de paire est appliquée à l'étude de fonctions d'onde CNDO/2 de la molécule d'eau dans différentes configurations. Une attention particulière a été accordée aux modifications introduites par la prise en considération des effects d'environnement. On discute la validité de l'approximation des paires séparées et on donne une analyse détaillée des fonctions de groupe.
    Abstract: Wellenfunktionen von CNDO/2-Typ für das Wassermolekül in verschiedenen Konfigurationen sind mittels der Paardichtemethode analysiert worden. Im besonderen wurden die Veränderungen beachtet, die mit den Umgebungseffekten zusammenhängen. Die Gültigkeit der Separierten-Paar-Näherung wird diskutiert, und eine detaillierte Analyse der Gruppenfunktionen wird gegeben.
    Notes: The pair-density-analysis method is applied to the study of CNDO/2 wave functions of the water molecule in various configurations. Particular attention is devoted to the modifications introduced by the consideration of environmental effects. The validity of the separated pair approximation is discussed and a detailed analysis of group functions is given.
    Additional Material: 10 Ill.
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  • 92
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    International Journal of Quantum Chemistry 17 (1980), S. 1125-1141 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: L'approximation HF présentée dans la partie I a été testée par rapport à plusieurs propriétés moléculaires. Trois niveaux d'aproximation différents a, b, et c sont considérés. Des résultats satisfaisants - en comparaison avec des calculs HF “exacts” - sont obtenus avec la base STO-3G et le niveau a. A ce niveau-ci l'erreur dans l'énergie de liaison est de 0.001-0.025 a.u. pour toutes les molécules considérées, qui contiennent jusqu'à six atomes de la première ligne comme par exemple le cyclopentanone (C5OH8). L'erreur dans les énergies de réaction traitées ici est d'environ 4 kcal/mol (l'erreur maximale est de 9 kcal/mol). Les énergies orbitalaires, les moments dipolaires, les charges brutes, les géométries d'équilibres et les barrières de rotation interne sont bien reproduits par notre méthode à tous les trois niveaux.
    Abstract: Die HF-Näherungsmethode, welche im Teil I vorgestellt wurde, wird an einigen Moleküleigenschaften getestet. Drei Näherungsstufen a, b, und c werden untersucht. Zufriedenstellende Ergebnisse - verglichen mit entsprechenden “exakten” HF-Rechnungen - erhält man mit der STO-3G Basis und der Näherungsstufe a. Bei dieser Näherung ist der Fehler in der Bindungsenergie 0.001-0.025 a.u. für alle untersuchten Moleküle, welche bis zu 6 Atome der 1. Reihe enthalten, wie z.B. Cyclopentanon (C5OH8). Der Fehler in den hier behandelten Reaktionsenergien beträgt etwa 4 kcal/mol (der maximale Fehler beträgt 9 kcal/mol). Orbitalenergien, Diplolmomente, Bruttoladungen, Gleichgewichtsgeometrien und Rotationsbarrieren werden durch die Näherungsmethode bei allen Näherungsstufen gut wiedergegeben.
    Notes: The HF approximation method that was outlined in Paper I is tested with respect to several molecular properties. Three different levels of approximation a, b, and c are considered. Satisfactory results - compared to corresponding “exact” HF calculations - are obtained with the STO-3G basis and the approximation level a. At this level the error in the binding energy is 0.001-0.025 a.u. for all considered molecules which contain up to six first-row atoms as, e.g., cyclopentanone (C5OH8). The error in the reaction energies considered here is about 4 kcal/mol (the maximal error is 9 kcal/mol). Orbital energies, dipole moments, gross charges, equilibrium geometries, and barriers to internal rotation are well reproduced by the approximation method at all three levels.
    Additional Material: 5 Ill.
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  • 93
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    International Journal of Quantum Chemistry 17 (1980), S. 1185-1189 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Une measure pour comparer deux structures moléculaires basée sur des fonctions de densité est décrite. Quelques exemples reliés à l'activité d'un phéromone d'alarme sont donnés; les résultats sont encourageants en ce qui concerne l'utilisation possible de notions de densité semblables dans la technologie moléculaire.
    Abstract: Ein auf Dichtefunktionen basierendes Vergleichsmass zwischen zwei Molekülstrukturen wird beschrieben. Einige mit der Aktivität eines Alarmpheromons verbundene Beispiele werden gegeben; die Ergebnisse ermutigen die mögliche Anwendung ähnlicher Dichtebegriffe in der Molekültechnologie.
    Notes: A matching measure between two molecular structures based on density functions is described. Some examples related with an alarm pheromone activity are given; the results encourage the possible use of similarity density concepts in molecular engineering.
    Additional Material: 1 Ill.
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  • 94
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    International Journal of Quantum Chemistry 17 (1980), S. 1221-1227 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 1 Ill.
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  • 95
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    International Journal of Quantum Chemistry 17 (1980), S. 1191-1200 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Dans le present article on considére un nouveau modèle pour le transport moléculaire à travers des membranes, qui a été introduit antérieurement par Hosur. Dans ce modèle, la membrane est assimilée à une barrière de potentiel, en déterminant le flux matériel à travers de la měme partant dès le coefficient de transmission de la barrière, en supposant l'existence d'une différence d'énergie parmi les molécules qui appartiennent à les fluides d'une et d'autre cǒté de la membrane. On obtient ainsi, une expression pour le flux dans le cas de pétites différences d'énergie, qui a été particularisée au cas ou la difference d'énergie est due à un gradient de température, un gradient de concentration ou à tous les deux gradients agissant ensemble. Dans tous les cas, sous certaines conditions, on obtient des equations qui sont formellement identiques à celles obtenues par la thermodynamique des processus irréversibles.
    Abstract: In vorliegendem Artikel wird ein von Hosur eingeführtes Modell für Transport durch Membranen untersucht. In diesem Modell wird die Membran mit einer Potentialschwelle assimiliert, und der Materialfluss durch die Membran wird vom Transmissionskoeffizient der Schwelle bestimmt, wobei es wird angenommen, dass ein Energieunterschied unter den Molekülen an den beiden Seiten der Membran existiert. Für den Fall wo dieser Energieunterschied klein ist wird eine Gleichung für den Transport erhalten. Diese wird spezialisiert zu den Fallen wo der Energieunterschied von einem Temperatur-oder Konzentrationsgradient oder beiden zusammen verursacht wird. In allen Fallen werden-mit gewissen Begrenzungen-Gleichungen erhalten, die mit denen der Thermodynamik irreversibler Prozesse formal identisch sind.
    Notes: In the present paper a new model for the transport through membranes, introduced previously by Hosur, is considered. In this model, the membrane is assimilated to a potential barrier, and the material flow through the membrane is determined from the transmission coefficient of the barrier, assuming the existence of an energy difference among the molecules placed at both sides of the membrane. An equation for the transport, in the case of small energy differences, is obtained, which is particularized to the cases that the energy difference is caused by a temperature gradient, a concentration gradient, and both gradients acting together. In all cases, under certain limitations, formally identical equations to those of the thermodynamics of irreversible processes are obtained.
    Additional Material: 1 Ill.
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  • 96
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The nonrigid molecule symmetry group for methylamine is determined as a set of permutations and permutation inversions for two situations. In the first case the internal rotations of the methyl group and NH2 group are included and the second case the transition of a hydrogen atom from the methyl group to NH2 group is also included. In both cases the energy level splitting of the rigid model of the methylamine is found, nuclear statistical weights of the split levels are calculated, and sections rules for the allowed dipole transitions are given.
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  • 97
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    International Journal of Quantum Chemistry 17 (1980), S. 1111-1123 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Une méthode est proposée, qui réduit considérablement le travail numérique dans un calcul HF en réduisant le nombre d'intégrales à deux électrons qui doivent ětre calculées. Les procédés suivants sont utilisés: (i) la densité électronique est approximée par un petit nombre de fonctions pour la partie de Coulomb de la matrice HF; (ii) cette densité approchée est modifiée pour améliorer son potentiel; (iii) dans la partie d'échange une fonction de base χ est remplacée par une fonction \documentclass{article}\pagestyle{empty}\begin{document}$ \tilde \chi $\end{document} avec un nombre moindre de lobes gaussines; (iv) l'érreur causée par ce remplacement-ci est réduite par une modification des densités \documentclass{article}\pagestyle{empty}\begin{document}$ \tilde \chi _i \tilde \chi _j $\end{document} dans les intégrales d'échange. Le temps de calcul pour les intégrales est réduit par un facteur 6 pour des molécules contenant cinq atomes de la première ligne comme par exemple CF4, si l'on utilise une base 7S/3P contractée à (5, 1, 1/3). Le temps augmente approximativement avec n3, si n est le nombre de lobes gaussiens.
    Abstract: Eine Methode wird vorgeschlagen, welche den numerischen Aufwand von Hartree-Foch Rechnungen dadurch verringert, indem die Zahl der zu berechnenden Zweielektronenintegrale reduziert wird. Dabei werden folgende Konzepte verwendet: (i) Zur Berechnung des Coulombanteils der HF Matrix wird die Elektronendichte durch wenig Funktionen approximiert. (ii) Die approximierte Dichte wird so modifiziert, daß ihr Potential verbessert wird. (iii) Zur Berechnung des Austauschanteils wird eine Basisfunktion χ durch eine Funktion \documentclass{article}\pagestyle{empty}\begin{document}$ \tilde \chi $\end{document} ersetzt, welche weniger Gauss-lobes enthält. (iv) Der dadurch hervorgerufene Fehler wird durch eine Änderung der in den Austauschintegralen vorkommenden Dichten \documentclass{article}\pagestyle{empty}\begin{document}$ \tilde \chi _i \tilde \chi _j $\end{document} reduziert. Für Moleküle, welche 5 Atome der 1. Reihe enthalten, wie z.B. CF4, wird die Rechenzeit für den Integralteil um den Faktor 6 reduziert, wenn eine 7S/3P Basis kontrahiert zu (5, 1, 1/3) verwendet wird. Die Integralzeit nimmt etwa mit der 3. Potenz der Zahl der Gauss-lobes zu.
    Notes: A method is proposed that reduces the computational effort of HF calculations considerably by reducing the number of two-electron integrals that have to be calculated. The following concepts are used: (i) approximation of the electron density by only few functions for the Coulomb part of the HF matrix; (ii) modification of this approximate density, to improve its Coulomb field; (iii) in the exchange part, a basis function χ is replaced by a function \documentclass{article}\pagestyle{empty}\begin{document}$ \tilde \chi $\end{document} consisting of fewer Gaussian lobes; (iv) the error caused by this replacement is reduced by a modification of the densities \documentclass{article}\pagestyle{empty}\begin{document}$ \tilde \chi _i \tilde \chi _j $\end{document} in the exchange integrals. The computation time of the integral part is reduced by a factor 6 for molecules containing five first-row atoms as, e.g., CF4, if one uses a 7S/3P basis set contracted to (5, 1, 1/3). The integral time increases roughly with n3, if n is the number of Gaussian lobes.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
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  • 98
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 17 (1980), S. 1179-1184 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Un simple potentiel analytique avec deux paramètres et ajusté pour reproduire les niveaux expérimentaux est utilisé pour engendrer des fonctions d'onde pour l'état fondamental et quelques états excités de l'atome de lithium. Avec ces fonctions d'onde, l'approximation de Born et le schema de couplage LS de Russell-Saunders nous calculons les forces d'oscillateur optiques pour un nombre d'excitations à partier de l'état fondamental 1s22s(2S1/2). Les résultats sont comparés aux valeurs expérimentales et à ceux obtenus d'autres calculs.
    Abstract: Ein einfaches analytisches Zweiparameterpotential, angepasst um die experimentellen Energieniveaus zu reproduzieren, wird für die Erzeugung von Wellenfunktionen für den Grundzustand und einige angeregten Zustände des Lithiumatoms angewandt. Mit diesen Wellenfunktionen, der Bornapproximation und dem Russell-Saunders'schen LS-Kopplungsschema werden die optischen Oszillatorenstärken für verschiedene Anregungen vom Grundzustand 1s22s(2S1/2) berechnet. Die Resultate werden mit Experimentalwerten und Resultaten anderer Berechnungen verglichen.
    Notes: A simple two-parameter analytic potential adjusted so as to reproduce the experimental energy levels is used to generate wave functions for the ground and excited states of the lithium atom. Using these wave functions in conjunction with the Born approximation and the Russell-Saunders LS-coupling scheme, we calculate the optical oscillator strengths for various excitations from the 1s22s(2S1/2) ground state. The results are compared to experiment and other calculations.
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
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  • 99
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 18 (1980), S. 263-273 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
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  • 100
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 18 (1980), S. 275-280 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The binding energy spectra for the valence orbitals of hydrogen chloride have been obtained using the binary (e,2e) method at 1200 eV. The strength of the innermost valence orbital (4σ) is severely split among several ion states in the energy range 25 to 41 eV. The measured cross sections are compared with results of calculations using contracted Gaussian basis sets of double-zeta quality, and with a one-particle Green's function calculation.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
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