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  • Analytical Chemistry and Spectroscopy  (1,100)
  • Biochemistry and Biotechnology  (524)
  • Animals
  • 1985-1989  (1,985)
  • 1950-1954
  • 1987  (1,985)
Collection
Keywords
Publisher
Years
  • 1985-1989  (1,985)
  • 1950-1954
Year
  • 1
    Electronic Resource
    Electronic Resource
    Gas chromatography mass spectrometry of some thermally labile urea pesticides (1987)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 14 (1987), S. 39-42 
    Details
    ISSN: 0887-6134
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The application of gas chromatography/mass spectrometry to three thermally labile phenylurea pesticides is reported. Using alcohols as solvents the decomposition of the pesticides is followed by a reaction in which esters of N-(3,4-dichlorophenyl)carbamic acid are formed. As these reactions occur during the gas chromatographic analysis, it is the esters which are identified in the mass spectrometer. The methyl ester is itself a pesticide so an erroneous conclusion about the original pesticide could be reached when methanol is the solvent.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/bms.1200140109
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  • 2
    Electronic Resource
    Electronic Resource
    252Cf plasma desorption fourier transform ion cyclotron resonance mass spectrometry (1987)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 14 (1987), S. 43-45 
    Details
    ISSN: 0887-6134
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The ions produced by 252Cf plasma desorption are detected by Fourier transform ion cyclotron resonance techniques. Results for CsI and N,N,N-trimethyl-p-aminophenolate iodide show the feasibility of the technique with high resolution (up to 11 000 at m/z 23) and good signal-to-noise ratio (up to 726).
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/bms.1200140110
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  • 3
    Electronic Resource
    Electronic Resource
    Camera-ready BEMS short communications - guidelines for authors (1987)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 14 (1987), S. 47-48 
    Details
    ISSN: 0887-6134
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/bms.1200140111
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  • 4
    Electronic Resource
    Electronic Resource
    BEMS short communication (camera-ready example) (1987)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 14 (1987), S. 49-50 
    Details
    ISSN: 0887-6134
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/bms.1200140112
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  • 5
    Electronic Resource
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    Forthcoming events (1987)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 14 (1987), S. 51-51 
    Details
    ISSN: 0887-6134
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/bms.1200140113
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  • 6
    Electronic Resource
    Electronic Resource
    Fast atom bombardment mass spectrometry of butyloxycarbonyl protected (BOC) peptides (1987)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 14 (1987), S. 53-61 
    Details
    ISSN: 0887-6134
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The fast atom bombardment positive ion mass spectra and the [M + H]+ collisional activation spectra of t-butyloxycarbonyl protected peptides and the unprotected analogues have been compared. It is concluded that sequence information, especially from the collisional activation spectra, can better be derived from the underivatized peptides than from the BOC-peptides.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/bms.1200140202
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  • 7
    Electronic Resource
    Electronic Resource
    Profiling and quantification of biogenic amines in wine by constant B2E linked scan mass spectrometry (1987)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 14 (1987), S. 229-233 
    Details
    ISSN: 0887-6134
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The constant B2E linked scan is shown to be an excellent tool for the profiling of biogenic amines in wine samples. The fragment ion at m/z 169 of the dansylated amines is used for the precursor ion search in combination with direct sample evaporation. Besides the profile a semi-quantification may be achieved when using suitable amines as internal standards with standard deviations of 12-17%. More accurate results with standard deviations of 3-5% are obtained when using deuterated analogues as internal standards. Both methods are applied to the analysis of biogenic amines in synthetic mixtures and actual wine samples.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/bms.1200140506
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  • 8
    Electronic Resource
    Electronic Resource
    252-Californium plasma desorption mass spectrometry of glycerophospholipids (1987)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 14 (1987), S. 241-246 
    Details
    ISSN: 0887-6134
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: 252-Californium plasma desorption mass spectrometry was applied to the study of five different classes of phospholipids namely phosphatidylcholine, phosphatidylethanolamine, phosphatidylglycerol, phosphatidylserine and phosphatidylinositol. Positive and negative ion spectra were compared to spectra obtained using other ionization techniques. Plasma desorption mass spectra provide useful information on the molecular weight of compounds from all classes, particularly in the case of phosphatidylserine - a class that has failed to show satisfactory quasimolecular ions with either Fast atom bombardment, FAB or Field desorption, FD. The observed fragmentation is also indicative of the structure of the studied compounds.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/bms.1200140508
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  • 9
    Electronic Resource
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    Quantitative analysis of S3341 in human plasma and urine by combined gas chromatography - negative ion chemical ionization mass spectrometry: 15 month inter-day precision and accuracy validation (1987)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 14 (1987), S. 289-293 
    Details
    ISSN: 0887-6134
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A new quantitative assay for the determination of S3341, an alpha-2 agonist antihypertensive drug, has been developed using combined gas chromatography-negative ion chemical ionization mass spectrometry. The [M]-. ions from TFA derivatives of S3341 (m/z 276) and the internal standard (2H4)S3341 (m/z 280) are monitored simultaneously by selected ion monitoring. For S3341 concentrations ranging from the limit of detection (0.2 ng ml-1 using 1 ml of plasma) to 5 ng ml-1, the average assay precision (CV) is approximately 7% while the average assay accuracy (percentage of error) is 4%. Validation of the day-to-day precision and accuracy was realized after analysing control plasma samples (n = 295) concurrently with the biological samples collected during the pharmacokinetic studies conducted over 15 months. The average day-to-day precision (CV) and accuracy (percentage of error) are 10% and 6% respectively, thus indicating that this assay procedure routinely provides reliable analytical data.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/bms.1200140608
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  • 10
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    Improvement in sensitivity of fast atom bombardment mass spectrometry of amino acids by di-isopropylphosphorylation (1987)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 14 (1987), S. 331-333 
    Details
    ISSN: 0887-6134
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Positive ion fast atom bombardment mass spectrometric sensitivities of seven amino acids and the corresponding di-isopropylphosphorylated derivatives were carefully compared. Results showed that an improvement in sensitivity by factors of 4-29, mostly above 10, were achieved after the derivatization. The chemical noise derived from glycerol matrix was also greatly reduced by this derivatization.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/bms.1200140706
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  • 11
    Electronic Resource
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    Analysis of cholesterol, cholesterol-5,6-epoxides and cholestane-3β,5α,6β-triol in nipple aspirates of human breast fluid by gas chromatography/mass spectrometry (1987)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 14 (1987), S. 335-338 
    Details
    ISSN: 0887-6134
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A method has been developed for the quantitative determination of cholesterol and three of its major oxidative metabolites (the 5α,6α-epoxide, the 3β,5α,6β-triol, and the 5β,6β-epoxide) in a single sample of human breast fluid (2-50 μl), using gas chromatography/mass spectrometry with selected ion monitoring. High specificity and reliable quantification is achieved by the use of the inverse stable isotope dilution method, employing deuterium-labeled variants of the compounds as internal standards.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/bms.1200140707
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  • 12
    Electronic Resource
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    Simultaneous determination of pool sizes and fractional turnover rates, of deoxycholic acid, cholic acid and chenodeoxycholic acid in man by isotope dilution with 2H and 13C labels and serum sampling (1987)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 14 (1987), S. 609-611 
    Details
    ISSN: 0887-6134
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: This paper describes a method for simultaneous determination of the kinetics of the three major bile acids in man using (2,2,4,4-2H4) deoxycholic acid, (24-13C) cholic acid and (24-13C) chenodeoxycholic acid. The gas chromatographic/mass spectrometric-selected ion monitoring technique used provided complete separation of deoxycholic acid, cholic acid and chenodeoxycholic acid, which permitted simultaneous measurement of isotope ratios for all three bile acids. Since measurement of all three pool sizes and fractional turnover rates in a single experiment requires different isotopic labels for deoxycholic acid and cholic acid, we investigated the in vivo stability and applicability of (2,2,4,4-2H4) deoxycholic acid as a stable isotope marker for isotope dilution studies in man. No consistent differences were observed between deoxycholic acid pool sizes and fractional turnover rates determined in serum samples after administration of (2,2,4,4-2H4) deoxycholic acid and (24-13C) deoxycholic acid. Simultaneous administration of (2,2,4,4-2H4) deoxycholic acid (24-13C) cholic acid and (24-13C) chenodeoxycholic acid and isotope ratio measurements in serum permitted determination of pool sizes and fractional turnover rates of the three major bile acid and the 7α-dehydroxylation fraction. Pool sizes, fractional turnover rates and synthesis rates (input rates) agreed well with data obtained previously with (24-13C) labels in independent studies.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/bms.1200141106
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  • 13
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    Identification of new steroids in patients with 17α-hydroxylase deficiency by capillary gas chromatography/mass spectrometry (1987)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 14 (1987), S. 633-637 
    Details
    ISSN: 0887-6134
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Urines of two children with 17α-hydroxylase deficiency contained a number of 5-pregnane- and pregnenediols, -triols and -tetrols with a hydroxy or oxo group in position 11 of the steroid ring. They are formed mainly from progesterone via 11-hydroxyprogesterone, pregnanolone and corticosterone, respectively, or from pregnenolone. Three metabolites not previously described, 16-hydroxypregnenolone, 6,21-dihydroxypregnanediol and 6-hydroxytetrahydrocorticosterone, were identified.
    Additional Material: 3 Ill.
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    URL: http://dx.doi.org/10.1002/bms.1200141111
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  • 14
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    Gas chromatographic/mass spectrometric studies of the urinary metabolites of male rats given indan (1987)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 14 (1987), S. 649-651 
    Details
    ISSN: 0887-6134
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The identified urinary metabolites of male rats exposed to indan are: 1- and 2-indanone; 1-, 2- and 5-indanol; 2-and 3-hydroxyl-1-indanone; and cis- and trans-indan-1,2-diol. Indan causes kidney damage in male rats in a manner similar to the cyclic hydrocarbons cis- and trans-decalin and JP-10. Lesions produced by indan occur only in male rats and not in female or control rats.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/bms.1200141114
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  • 15
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    Routine gas chromatographic/mass spectrometric analysis of urinary organic acids. Results over a three-year period (1987)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 14 (1987), S. 663-668 
    Details
    ISSN: 0887-6134
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Organic acidaemias are an important part of inborn errors of metabolism. The biochemical diagnosis is based on gas chromatographic/mass spectrometric identification of urinary organic acids. Since 1973 we have used gas chromatographic analysis of the methyl esters of urinary organic acids. Mass spectral identification was performed only when an abnormal gas chromatographic profile was suspected. In 1983 we introduced routine gas chromatographic/mass spectrometric analysis organic acids. More than 1500 urine samples from 1000 children have been analysed and we encountered more than 40 abnormal profiles: 18 classical organic acidaemias (propionic, methyl-malonic, isovaleric, glutaric type I and 3-hydroxy-3-methyl glutaric acidaemias); 6 aminoacidopathies with excretion of branched chain keto acids (leucinosis) or succinylacetone (tyrosinosis type I); 14 massive dicarboxylic acidurias with excretion of suberyl and hexanoyl glycine and deficiency of the medium chain acyl CoA dehydrogenase in four patients. The use of gas chromatography/mass spectrometry routinely allows the identification of abnormal metabolites excreted in small amounts: β-methyl-crotonyl glycine indicative of biotin deficiency: γ-hydroxybutyric acid; and 3-methyl-glutaconic + 3-methy-glutaric acid is in a 3-methyl-glutaconic aciduria type II. Abnormal profiles due to metabolites of drugs as valproate, salicylate and barbiturate can be recognized immediately. This simple gas chromatographic/mass spectrometric system can lead to diagnosis, in one day, of rare but severe diseases needing a specific and early treatment.
    Additional Material: 3 Ill.
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    URL: http://dx.doi.org/10.1002/bms.1200141117
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  • 16
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    Determination of serum cortisol by thermospray liquid chromatography/mass spectrometry: Comparison with gas chromatography/mass spectrometry (1987)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 14 (1987), S. 717-722 
    Details
    ISSN: 0887-6134
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The determination of serum cortisol by thermospray liquid chromatography/mass spectrometry (LC/MS) has been assessed. The method incorporates stable isotope dilution and innumoadsorption extraction. [M + H]+ ions are monitored during LC/MS. The within-assay reproducibility is satisfactory (coefficient of variation 7% at a concentration of 190 ng ml-1), though inferior to that achieved with the (more lengthy) procedure of gas chromatography/mass spectrometry (GC/MS). Satisfactory agreement between LC/MS (y) and GC/MS (x) data was observed (y = 0.934x + 12.4 ng ml-1; r = 0.968; n = 14). It is concluded that the generation of precise reference data for the assessment of routine cortisol assays is at present better achieved by GC/MS. LC/MS, however, provides satisfactory quantitative data via a more simple and rapid method.
    Additional Material: 6 Ill.
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    URL: http://dx.doi.org/10.1002/bms.1200141205
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  • 17
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    The alkylthio-isoindole derivatives of biogenic amines: A mass spectrometric study (1987)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 14 (1987), S. 737-738 
    Details
    ISSN: 0887-6134
    Keywords: 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
    URL: http://dx.doi.org/10.1002/bms.1200141208
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  • 18
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    Sequence analysis of unprotected tri-deoxyribonucleoside diphosphates by 252Cf-plasma desorption mass spectrometryThis paper is part III of a series ‘252Cf-Plasma Desorption Mass Spectrometry of oligonucleotides’. Part II corresponds to Ref. 12. (1987)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 14 (1987), S. 83-90 
    Details
    ISSN: 0887-6134
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The negative Plasma Desorption Mass Spectra of ten unprotected tri-deoxyribonucleoside diphosphatesHereafter termed tri-deoxyribonucleotides. have been observed and analysed in detail. They all exhibit molecular ions as well as a characteristic fragmentation pattern. The ten trinucleotides selected were chosen in order to understand, in terms of sequence, the main features of the experimental spectra. It is shown that the structure and the sequence of the oligomers can be rapidly and easily derived from their PD Mass Spectrum.
    Additional Material: 5 Ill.
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    URL: http://dx.doi.org/10.1002/bms.1200140206
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  • 19
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    Redox reactions occurring during secondary ion mass spectrometry of some heteroanthracycline antitumor antibiotic precursors (1987)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 14 (1987), S. 91-96 
    Details
    ISSN: 0887-6134
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Positive and negative secondary ion mass spectra of the title compounds were produced by bombardment of solid deposits by 13 and 23 KeV cesium ions, respectively, and analyzed with a time-of-flight mass spectrometer. In addition to familiar protonation and alkali (mainly sodium) ion addition processes observed in the positive ion spectra and proton abstractions in the negative ion spectra (which enable determination of molecular weight) there is evidence from both spectral modes for oxidation-reduction processes in which species such as [M - H]+, [M - H + Na]+. and [M + 1]- are formed. It is argued that these may be formed rapidly from pre-associated molecules during bombardment/ionization rather than as a result of radiation damage. Sodium ion addition is apparently facilitated by the presence of electron pair donor groups, especially if chelation is possible.
    Additional Material: 3 Ill.
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    URL: http://dx.doi.org/10.1002/bms.1200140207
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  • 20
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    Isotope effect in negative ion chemical ionization mass spectrometry of deuterium labelled lormetazepam (1987)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 14 (1987), S. 257-261 
    Details
    ISSN: 0887-6134
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: This study identified the reason for the poor quantification of Iormetazepam-TMS (1) using negative ion chemical ionization with lormetazepam-1,1,1-2H3-TMS (2) as an internal standard. Mass spectra of lormetazepam and its deuterium labelled compounds determined at various ion source temperatures (100-250°C) gave almost the same behaviour for 1 and lormetazepam-3′,4′,5′,6′-2H4-TMS (3) but a different one for 2, suggesting that the poor quantification was due to an isotope effect. This was confirmed by the findings that the ratios of ion currents of the base peaks of 1 and 3 were independent of the ion source temperature but those of 1 and 2 varied markedly with it. This phenomenon was also observed in the mass fragmentography of the molecular ion, although to a lesser degree than that of the above fragment. In both positive ion chemical ionization and electron impact ionization modes, no isotope effect arose because there was no corresponding fragment to cause the isotope effect.
    Additional Material: 9 Ill.
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    URL: http://dx.doi.org/10.1002/bms.1200140603
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  • 21
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    Simple mass spectrometric differentiation of the n-3, n-6 and n-9 series of methylene interrupted polyenoic acids (1987)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 14 (1987), S. 127-129 
    Details
    ISSN: 0887-6134
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A method is described to assign the positional series of methylene interrupted polyenoic acids, in complex mixtures, isolated from hydrolysed lipid extracts. It entails a simple comparison of the intensities of three ions of m/z 108, 150 and 192.
    Additional Material: 2 Ill.
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    URL: http://dx.doi.org/10.1002/bms.1200140306
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  • 22
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    Hydrolysis of 1,1·,1″-phosphinothioylidinetrisaziridine (thiotepa) in aqueous solution (1987)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 14 (1987), S. 143-148 
    Details
    ISSN: 0887-6134
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The behaviour of 1,1·,1″-phosphinothioylidinetrisaziridine (thiotepa) in water and aqueous salt solution of various acidity was studied by field ionization mass spectrometry (FI-MS), TLC and potentiometric titration. The rate of thiotepa hydrolysis increased with increasing thiotepa, or sodium chloride concentration, and with decreasing pH. As hydrolysis products of thiotepa, mono- and dichloro derivatives formed in neutral, salt-containing and acidic solution, tepa, and products formed by P—N bond cleavage and release of aziridine have been identified.
    Additional Material: 6 Ill.
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    URL: http://dx.doi.org/10.1002/bms.1200140402
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  • 23
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    Qualitative and quantitative analysis of the anthelmintic fenbendazole and its metabolites in biological matrices by direct exposure probe mass spectrometry (1987)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 14 (1987), S. 161-165 
    Details
    ISSN: 0887-6134
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Methodology for the qualitative and quantitative analysis of the anthelmintic fenbendazole and its metabolites in goat feces using electron impact (EI)/direct exposure probe (DEP)/mass spectrometric (MS) and tandem mass spectrometric (MS/MS) techniques is presented. Analyses were conducted on extracts from spiked feces and feces from animals treated per os with 5 mg fenbendazole/kg, with samples being collected at zero time and at twelve hour intervals for 144 h. The results of the EI/DEP/MS quantitation of these samples are compared to those for the same samples analysed by high pressure liquid chromatography (HPLC). Mass spectral data for fenbendazole and its metabolites are presented and the advantages of the use of EI/DEP/MS and/or DEP/MS/MS over HPLC are discussed. This methodology may be used as a confirmatory method for the HPLC analysis of fenbendazole and its metabolites or may be used as a method in its own right for the rapid qualitative and quantitative analysis of these compounds.
    Additional Material: 2 Ill.
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    URL: http://dx.doi.org/10.1002/bms.1200140405
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  • 24
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    Acetylation and pentafluorobenzoylation of lidocaine metabolites in aqueous solution and identification of derivatives by combined gas chromatography/mass spectrometry (1987)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 14 (1987), S. 173-182 
    Details
    ISSN: 0887-6134
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Known and possible phenolic and primary and secondary amine metabolites of lidocaine were added to urine from drug-naive rats. These metabolites were derivatized in this aqueous medium by acetylation with acetic anhydride or by pentafluorobenzoylation with pentafluorobenzoyl chloride. The derivatives were simultaneously extracted into an organic solvent. The products were separated by gas chromatography (flame ionization detection for acetates and electron-capture detection for pentafluorobenzoates) and identified by combined gas chromatography/mass spectrometry. Mass spectral fragmentation pathways were readily deduced; diagnostic fragment ions were identified and were valuable for characterization purposes. Structural isomers could be distinguished on the basis of their GC retention times.Extractive derivatization using pentafluorobenzoyl chloride is an attractive analytical procedure for the identification of phenolic and dealkylated metabolites of lidocaine.
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    J. F. J. Todd, editor. Advances in mass spectrometry 1985: Proceedings of the 10th international mass spectrometry conference, Swansea, 9-13th September 1985. John wiley and Sons, in two parts, Part A (pp. 568 + xxxix) and Part B (pp. 1094 + liii) (1987)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 14 (1987), S. 195-195 
    Details
    ISSN: 0887-6134
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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    URL: http://dx.doi.org/10.1002/bms.1200140410
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    Determination of prostaglandins, and other metabolites of arachidonic acid by thermospray HPLC/MS using post column derivatization (1987)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 14 (1987), S. 213-220 
    Details
    ISSN: 0887-6134
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Thermospray HPLC/MS analysis of the metabolites of arachidonic acid proved to be sensitive and specific. The compounds included were hydroxy-fatty acids (5-HETE, 12-HETE, and 15-HETE) and prostaglandins PGD2, PGE2, PGF2α, PGA2, PGA1, TXB2, and 6-Keto-PGF1α. Thermospray HPLC/MS analysis allows for simultaneous monitoring of each compound without the need for additional sample preparation or derivatization. The thermospray spectra for the metabolites exhibited [M + NH4]+ ions and fragment ions because of sequential loss of equivalents of H2O. HPLC/MS showed detection limits in the 0.5 to 5 ng range when using multiple ion detection for most of the metabolites. Post-column derivatization of these metabolites using trimethylanilinium hydroxide (TMAH) to form the methyl esters is also presented. This derivatization resulted in a gain in ion current by a factor of 3-6 for most compounds while adding potential specificity to the analysis. The thermospray spectra of the derivatives were nearly identical to the spectra of the free acid except the peaks were incremented by 14 daltons due to the methyl ester formation. The derivatization of the carboxylic acid group proved to be complete under thermospray conditions producing the maximum ion current and causing no compromise in operation of the interface.
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    Masthead (1987)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 14 (1987) 
    Details
    ISSN: 0887-6134
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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    URL: http://dx.doi.org/10.1002/bms.1200140601
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    Observation of solvent effects on abundance of polyhydrogen adducts (M + nH)+ in fast atom bombardment mass spectrometry (1987)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 14 (1987), S. 247-248 
    Details
    ISSN: 0887-6134
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The formation of polyhydrogen adducts of peptide molecules during fast atom bombardment (FAB) mass spectrometry (MS) is shown to be matrix dependent. FAB/MS analyses completed in glycerol solvent produced higher than expected peak intensities at m/z corresponding to (M + 2)+, (M + 3)+, and (M + 4)+ when the contributions of all stable isotopes present in the sample are included. Analysis of the same peptides in thioglycerol by positive or negative ion FAB yielded peak intensity distributions for the protonated molecule which matched those predicted from the natural abundance of stable isotopes. These findings suggest that thioglycerol should be the FAB matrix in analyses of peptides when determination of elemental or isotopic composition is desired.
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    Determination of the empirical formula of peptides by fast atom bombardment mass spectrometry (1987)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 14 (1987), S. 249-256 
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    ISSN: 0887-6134
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A method for calculating the empirical formulae of peptides from mass spectrometric data is described. Exact mass measurement data and isotopic peak ratios are used to generate a list of potential empirical formulae that fit a given compound within experimental error. The formulae are then analysed by a mathematical algorithm and only those corresponding to chain peptides formed from the basic amino acids are retained. Calculations conducted for typical peptides indicate that the approach may be useful for peptide identification if the experimental values are determined within an acceptable range of errors. Experimental measurements of the exact mass and isotopic peak ratios made using typical peptides demonstrate the feasibility of the approach.
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    Editorial (1987)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 14 (1987), S. 303-303 
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    ISSN: 0887-6134
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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    URL: http://dx.doi.org/10.1002/bms.1200140702
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    Identification in man of urinary metabolites of a new bronchodilator, MDL 257, using triple stage quadrupole mass spectrometry-mass spectrometry (1987)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 14 (1987), S. 325-330 
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    ISSN: 0887-6134
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The structure elucidation of drug metabolites directly from urine by tandem mass spectrometry (MS/MS) for a new bronchodilator is described. When urine samples from human subjects dosed with 400 mg of MDL 257 were examined by MS/MS, three major urinary metabolites previously characterized in animal studies were confirmed and two previously unsuspected metabolites were identified.Using the operational modes of a triple stage quadrupole mass spectrometer, it is possible both to detect and to identify possible metabolites. Since the pure drug and its metabolites often contain common structural daughter ions, the parent spectra of these common daughter ions should contain some or all of the molecular ions of possible metabolites. Daughter spectra of these suspected molecular ions were obtained and the resulting daughter spectra were interpreted for structural information of suspected metabolites.This study confirms the utility of MS/MS to do rapid metabolic profiling and identification directly from complex samples such as urine, with minimal time for sample preparation and analysis. This technique can provide unique and complimentary data when combined with the more classical approaches such as HPLC profiling, isolation, and off-line spectroscopy.
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    Determination of deuterium level in biological fluids by isotope ratio mass spectrometry (1987)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 14 (1987), S. 339-342 
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    ISSN: 0887-6134
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Water is produced by vacuum sublimation of biological fluids directly into reaction vessels in preparation for reduction using zinc. Following heating to 450°C the hydrogen produced is admitted directly to the mass spectrometer. The standard derivation, σ10 of analysis of water samples was 1.08-1.23% while for blood plasma σ6 = 2.02-2.62%. The method allows the determination of very low levels of deuterium in biological fluids, thus allowing very small doses of deuterium oxide to be used in studies of body water in animals and possibly humans.
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    Masthead (1987)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 14 (1987) 
    Details
    ISSN: 0887-6134
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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    URL: http://dx.doi.org/10.1002/bms.1200140801
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    Analysis of cyclopentafused isomers of benz(a)anthracene in wood smoke (1987)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 14 (1987), S. 369-374 
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    ISSN: 0887-6134
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A previously-unidentified peak occurring in chromatograms of the polycyclic aromatic hydrocarbon fraction from wood smoke particulate extracts analysed by capillary gas chromatography on a DB-5 column was found to correspond in retention index and molecular mass either to benzo(a)fluoranthene or to benzo(1)aceanthrylene, one of a series of four novel and highly mutagenic cyclopentafused isomers of benz(a)anthracene. Detailed sub-fractionation, and re-analysis on a liquid crystal capillary column, indicated that the identity of this peak was most likely to be benzo(a)fluoranthene, a compound not previously reported in woodsmoke.
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    Bioavailability determination of lidocaine by capillary gas chromatography ammonia chemical ionization mass spectrometry (1987)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 14 (1987), S. 513-516 
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    ISSN: 0887-6134
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A method was developed to measure bioavailability of lidocaine by simultaneous peroral and intravenous dosing. Lidocaine hydrochloride corresponding to 125 mg base was given perorally. Simultaneously, 30 mg of deuterated lidocaine-d3 were injected intravenously. Blood samples were taken at intervals for 270 min. Plasma samples were spiked with mepivacaine hydrochloride as internal standard, alkalinized to pH 11.7 and extracted with diethyl ether. The extracts were analysed by capillary GC ammonia CI MS using a 15 m × 0.32 mm i.d. glass capillary column coated with SE-54. The ion source pressure was 0.4 Torr of ammonia as reagent gas. Quasimolecular ions were monitored at m/z 235, 238 and 247 for lidocaine, lidocaine-d3 and mepivacaine, respectively.Calibration curves were linear from 0.2 to 5.0 nmol lidocaine ml-1 plasma. Interday reproducibility of this method was 6.9% for lidocaine-d3 (n = 16; 1.90 ± 0.13 nmol ml-1). Bioavailability of lidocaine in 5 normal volunteers ranged from 26 to 36% (mean 31 ± SD 5%) and in a cirrhotic with an end-to-side portacaval shunt it approached 100%, as anticipated. The method is well suited for determination of bioavailability of lidocaine after simultaneous administration of rather small and safe doses both intravenously and perorally.
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    Masthead (1987)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 1 (1987) 
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    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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    URL: http://dx.doi.org/10.1002/cem.1180010101
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    Editorial (1987)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 1 (1987), S. 1-2 
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    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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    URL: http://dx.doi.org/10.1002/cem.1180010102
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    Retrospective (1987)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 1 (1987), S. 3-6 
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    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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    URL: http://dx.doi.org/10.1002/cem.1180010103
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    Kalman filtering approaches for solving problems in analytical chemistry (1987)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 1 (1987), S. 7-18 
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    ISSN: 0886-9383
    Keywords: Kalman filter ; Calibration ; Curve resolution ; Parameter estimation ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The application of the Kalman filter to the solution of a variety of problems in analytical chemistry is reviewed. Five examples are selected from the literature to illustrate the use of Kalman filtering techniques for obtaining least-squares estimates fo several parameters of analytical importance. These examples include multicomponent curve resolution and concentration estimation, correction for variable background responses, calibration with drift compensation, and estimation of kinetic parameters for first-order reactions and for heterogeneous charge-transfer reactions. An adaptive Kalman filtering technique is required for the solution of the background correction problem, and the extended Kalman filter algorithm is required for the solution of the nonlinear kinetic problems. For each case, the results that were obtained are summarized, and some advantages of Kalman filtering over traditional least-squares approaches are discussed.
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    A theoretical foundation for the PLS algorithm (1987)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 1 (1987), S. 19-31 
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    ISSN: 0886-9383
    Keywords: Calibration ; Indirect calibration ; Multivariate ; Matrix decomposition ; PLS ; PCR ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Partial least squares (PLS) modeling is an algorithm for relating one or more dependent variables to two or more independent variables. As a regression procedure it apparently evolved from the method of principal components regression (PCR) using the NIPALS algorithm, which is similar to the power method for determining the eigenvectors and eigenvalues of a matrix. This paper presents a theoretical explanation of the PLS algorithm using singular value decomposition and the power method. The relation of PLS to PCR is demonstrated, and PLS is shown to be one of a continuum of possible solutions of a similar type. These other solutions may give better prediction than either PLS or PCR under appropriate conditions.
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    Theory of the distribution of error eigenvalues resulting from principal component analysis with applications to spectroscopic dataPresented on 2 October 1985 in the Symposium on Chemometrics at the 12th Annual FACSS Meeting in Philadelphia, PA. (1987)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 1 (1987), S. 33-40 
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    ISSN: 0886-9383
    Keywords: Principal component analysis ; Singular value decomposition ; Factor analysis ; Rank determination ; Eigenvector analysis ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The distribution of error eigenvalues resulting from principal component analysis is deduced by considering the decomposition of an error matrix in which the errors are uniformly distributed. The derived probability function is \documentclass{article}\pagestyle{empty}\begin{document}$$ P(\lambda ^0 _j) = N(r - j + 1)(c - j + 1) $$\end{document} Where λ0j is the jth error eigenvalue, r and c are the numbers of rows and columns in the data matrix, and N is the normalization constant. This expression is tested and validated by investigations involving model data. The distribution function is used to determine the number of factors responsible for various sets of spectroscopic data taken from the chemical literature (including nuclear magnetic resonance, infrared and mass spectra).
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    Evaluation of curve resolution and iterative target transformation factor analysis in quantitative analysis by liquid chromatography (1987)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 1 (1987), S. 57-71 
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    ISSN: 0886-9383
    Keywords: Curve resolution ; Liquid chromatography ; Accuracy ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The performance of curve resolution and iterative target transformation curve resolution in quantitative liquid chromatography with a diode array detector is evaluated. Quantitative accuracy of the elution profiles obtained for two- and three-component mixtures has been evaluated as a function of spectral similarity, chromatographic resolution and ratio of the peak areas, using a number of simulations analysed by an analysis of variance. The results obtained by simulation are compared and validated with the results obtained for the separation of phenylene diamines in reversed phase liquid chromatography and proteins in gel permeation liquid chromatography. The results that were obtained are summarized and the chromatographic implications are discussed.
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    Multi-way principal components-and PLS-analysisA preliminary version of this paper was presented at the Nordic Symposium for Applied Statistics, RECKU, Copenhagen, January 1986. (1987)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 1 (1987), S. 41-56 
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    ISSN: 0886-9383
    Keywords: Multi-way array ; Multiorder array ; Principal components ; PLS ; Multivariate calibration ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The Lohmöller-Wold decomposition of multi-way (three-way, four-way, etc.) data arrays is combined with the non-linear partial least squares (NIPALS) algorithms to provide multi-way solutions of principal components analysis (PCA) and partial least squares modelling in latent variables (PLS).The decomposition of a multi-way array is developed as the product of a score vector and a loading array, where the score vectors have the same properties as those of ordinary two-way PCA and PLS. In image analysis, the array would instead be decomposed as the product of a loading vector and an image score matrix.The resulting methods are equivalent to the method of unfolding a multi-way array to a two-way matrix followed by ordinary PCA or PLS analysis. This automatically proves the eigenvector and least squares properties of the multi-way PCA and PLS methods.The methodology is presented; the algorithms are outlined and illustrated with a small chemical example.
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    Journal of Research of the National Bureau of Standards Special Issue on the Chemometrics Conference (1987)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 1 (1987), S. 73-73 
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    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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    URL: http://dx.doi.org/10.1002/cem.1180010109
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    Diary (1987)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 1 (1987), S. 75-75 
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    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180010111
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    Announcements (1987)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 1 (1987), S. 74-74 
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    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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    URL: http://dx.doi.org/10.1002/cem.1180010110
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    Masthead (1987)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 1 (1987) 
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    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180010201
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    Editorial (1987)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 1 (1987), S. 77-77 
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    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180010202
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    Numerical deconvolution of gas chromatograph peaks using Jansson's method (1987)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 1 (1987), S. 79-90 
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    ISSN: 0886-9383
    Keywords: Numerical deconvolution ; Peak resolution ; Peak separation ; Iterative deconvolution ; Jansson's method ; Super-resolution ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Severely overlapped gas chromatographic peaks can be resolved using Jansson's method. Jansson's method is an iterative nonlinear deconvolution technique and consists of Van Cittert's algorithm with the relaxation factor a function of the kth estimate of the peak shape. The maximum peak amplitude of the instrument and peak non-negativity serve as constraints to improve the peak estimate. Super-resolution is achieved without significantly degrading the chromatogram signal-to-noise ratio. The method only requires a knowledge of the instrument impulse response function and maximum peak height.
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    Extraction of near infra-red spectral information by fast fourier transform and principal component analysis. Application to the discrimination of baking quality of wheat flours (1987)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 1 (1987), S. 103-110 
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    ISSN: 0886-9383
    Keywords: NIR ; Fast Fourier transform ; Principal component analysis ; Discrimination ; Baking quality ; Wheat ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Digitalized continuous near infra-red reflectance (NIR) spectra are composed of a great number of data which must be reduced for microcomputer mathematical treatment. The sequence ‘fast Fourier transform preceding principal component analysis’ was tested to perform data size reduction without a large loss of information. The method was applied on a collection of wheat spectra composed of 351 data. Ten resulting data, which described 99.5% of the total variance, were kept. The relevance of the method was estimated by the ability of the resulting data (i) to regenerate the original signal, and (ii) to discriminate the baking quality of the wheat by stepwise multiple discriminant analysis. The average difference between initial and regenerated spectra was -2.4 × 10-3 log (1/R) units and the standard deviation was 1.16 × 10-3 log (1/R) units. The discrimination treatments gave 89.9% of well classified samples for the calibration test and 90.5% for the prediction test. The application of these mathematical treatments to other continuous signals is discussed.
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    Target factor analysis of parameters influencing solute-monomeric stationary phase interactions (1987)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 1 (1987), S. 91-101 
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    ISSN: 0886-9383
    Keywords: Factor analysis ; Retention indices ; Model ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Retention indices for 18 monomeric stationary-phase solvents and 33 organic solutes are factor analyzed. Six factors reproduce the data matrix near experimental error. The solvents diglycerol and zonyl E-7 are shown to be highly unique, whereas none of the solutes behaves uniquely. Combination sets of solvent vectors and of solute vectors from the data matrix lead to models having errors within experimental error. Basic factors which might influence the solute - solvent interactions are identified by the least-squares method of target testing. For the solvents, a number of properties, including McReynolds' constants and molecular weight, test successfully. For the solutes, carbon number and group dipole moment are representative properties which test successfully. The best combination of solvent basic factors gives errors about twice the experimental error. Combination sets composed only of McReynolds' constants do not model the data well.
    Additional Material: 6 Tab.
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    Determination of the dimensionality of spectroscopic data by submatrix analysis (1987)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 1 (1987), S. 111-120 
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    ISSN: 0886-9383
    Keywords: Principal component analysis ; Submatrix analysis ; Spectroscopy ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: In the treatment of spectroscopic data by principal component analysis, correct determination of the dimensionality of the data is essential. Submatrix analysis, which involves preliminary analysis of subsets of the data matrix, is described, and shown to be valuable in determining both the size of the factor space and estimates of equilibrium constants in the system, even for data containing abnormally large experimental error.
    Additional Material: 4 Ill.
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    Software review (1987)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 1 (1987), S. 135-135 
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    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180010208
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    Announcement (1987)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 1 (1987), S. 136-136 
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    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180010209
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    The design of calibration in near infra-red reflectance analysis by clustering (1987)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 1 (1987), S. 121-134 
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    ISSN: 0886-9383
    Keywords: Multivariate calibration ; NIR ; Cluster analysis ; Experimental design ; Sample selection ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A procedure for selecting samples to use in multivariate calibration, inspired by a paper by Zemroch, is proposed. The method developed is designed for multicollinear data and is based on cluster analysis. It selects among availabe spectra the samples to submit to chemical analysis and calibration. The method is tested on an example from NIR spectroscopy of biscuit dough pieces.
    Additional Material: 11 Ill.
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    Diary (1987)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 1 (1987), S. 136-136 
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    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180010210
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    Masthead (1987)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 1 (1987) 
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    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180010301
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    Editorial (1987)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 1 (1987), S. 137-137 
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    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180010302
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    Using discriminant analysis to estimate linear mixing proportions (1987)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 1 (1987), S. 157-173 
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    ISSN: 0886-9383
    Keywords: Gas chromatography ; Simplex ; Barycentric co-ordinates ; Discriminant analysis ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: This paper proposes an elegant, yet straightforward, model for classifying linear mixtures. A linear mixture is defined as a random vector y in which the variable are a (non-negative) weighted average of corresponding variables, assumed to characterize g component groups. These weights are referred to as ‘mixing proportions’. The model seeks to identify the mixture constituents and estimate the mixing proportions. It is demonstrated within the context of high resolution gas chromatography and the problem of identifying the constituents in polychlorinated biphenyl mixtures.
    Additional Material: 9 Ill.
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    Evaluation of Jansson's method for resolving overlapped gas chromatographic peaks (1987)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 1 (1987), S. 175-183 
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    ISSN: 0886-9383
    Keywords: Deconvolution ; Jansson's method ; Peak resolution ; Numerical deconvolution ; Super resolution ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: In a previous paper,1 Jansson's method was used to deconvolve overlapped gas chromatographic peaks. It was found that this method gave improved performance over conventional techniques such as perpendicular drop and shoulder quantitation.2,3 This paper will present the results of a comprehensive test of Jansson's method using several sample mixtures. These results will be compared to what can be obtained by using shoulder quantitation, perpendicular drop or an instrument with a longer column. A relatively large number of tests will be performed for each of the four mentioned methods of peak resolution, so there will be a reasonable statistical basis for the goodness of Jansson's method to resolve fused gas chromatographic peaks for a given set of instrument conditions. A brief review of Jansson's method and the modeling of a gas chromatographic process will also be presented.
    Additional Material: 6 Ill.
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    A review of chemical structure retrieval systems (1987)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 1 (1987), S. 139-155 
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    ISSN: 0886-9383
    Keywords: Chemical information systems ; Machine-readable structure representation ; Registration search ; Structure search ; Substructure search ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: This paper decribes the development and current state-of-the-art in computerized systems for the storage and retrieval of chemical structure information. The main types of machine-readable structure representation  -  fragmentation codes, linear notations and connection tables  -  are described, together with the retrieval algorithms which are used to provide structure and substructure search facilities. Current research work in chemical structure retrieval includes the development of techniques for the representation and searching of the generic structures which occur in chemical patents, for searching files of three-dimensional structures, for ranking searches designed to identify compounds structurally similar to a given query compound, and the use of parallel computers to increase the efficiency of substructure searching. Chemical structure handling techniques are also applicable in a range of application areas, including chemical reaction indexing, computer-aided synthesis design and structure elucidation, and substructural analysis methods for the study of quantitative structure - activity relationships.
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    URL: http://dx.doi.org/10.1002/cem.1180010303
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    News from the Chemometrics Society (1987)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 1 (1987), S. 197-197 
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    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180010307
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    Partial least squares analysis with cross-validation for the two-class problem: A Monte Carlo study (1987)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 1 (1987), S. 185-196 
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    ISSN: 0886-9383
    Keywords: Cross-validation ; Partial least squares ; Two-sample location ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A method for statistical analysis of two independent samples with respect to difference in location is investigated. The method uses the partial least squares projections to latent structures (PLS) with cross-validation. The relation to classical methods is discussed and a Monte Carlo study is performed to describe how the distribution of the test-statistic employed depends on the number of objects, the number of variables, the percentage variance explained by the first PLS-component and the percentage missing values. Polynomial approximations for the dependency of the 50 per cent and the 5 per cent levels of the test-statistic on these factors are given. The polynomial for the 50 per cent level is complicated, involving several first-, second- and third-degree terms, whereas the polynomial for the 5 per cent level is dependent only on the number of objects and the size of the first component. A separate Monte Carlo experiment indicates that a moderate difference in sample size does not affect the distribution of the test-statistic. The multi-sample location problem is also studied and the effect of increasing the number of samples on the test-statistic is shown in simulations.
    Additional Material: 3 Ill.
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    Product news (1987)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 1 (1987), S. 198-198 
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    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180010309
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    University of Bristol, Spring School in Chemometrics, 5-10 April 1987 (1987)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 1 (1987), S. 197-198 
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    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180010308
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    CHEMEX '87  -  Expert Systems in Chemistry and the Chemical Industry, London, November 1987 (1987)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 1 (1987), S. 198-198 
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    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
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    Editorial (1987)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 1 (1987), S. 199-199 
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    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180010402
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    Masthead (1987)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 1 (1987) 
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    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
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    Improved selectivity in spectroscopy by multivariate calibration (1987)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 1 (1987), S. 201-219 
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    ISSN: 0886-9383
    Keywords: Multivariate ; Calibration ; PLS ; Regression ; Spectroscopy ; Selectivity ; Outliers ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: This paper illustrates some advantages of indirect multivariate calibration over conventional calibration: selectivity enhancement and outlier detection. Partial least squares (PLS) calibration is applied for quantitative analysis in the presence of interferences that would make both conventional single-wavelength calibration and direct multicomponent analysis impossible. The PLS algorithm is illustrated graphically, and the importance of outlier detection is demonstrated.
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    An evaluation of SIMCA. Part 2  -  classification of pyrolysis mass spectra of pseudomonas and serratia bacteria by pattern recognition using the SIMCA classifier (1987)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 1 (1987), S. 231-241 
    Details
    ISSN: 0886-9383
    Keywords: Pattern recognition ; SIMCA ; PCA ; Classification ; Bacteria ; Pyrolysis mass spectra ; Recall ; Cross-validation ; Indicator function ; Pseudo random data sets ; Leave-x-out ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: As part of a critical evaluation of the pattern recognition method SIMCA, three data sets containing pyrolysis mass spectra from bacteria were analysed using the SIMCA classifier. Each set consisted of two classes, Pseudomonas and Serratia bacteria, each class containing ten mass spectra and each mass spectrum having 285 spectral features.The results indicate that for these py-MS data sets, with low object/feature ratio, the SIMCA classifier produces satisfactory results at the first classification level. At the second level, however, the classification results are not reliable, even after deleting outliers. A comparison of the cross-validation method and Malinowski's indicator function for the determination of the number of significant principal components showed that the cross-validation method is less stable and therefore less reliable than the indicator function.
    Additional Material: 11 Tab.
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    URL: http://dx.doi.org/10.1002/cem.1180010405
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    An evaluation of SIMCA. Part 1  -  the reliability of the SIMCA pattern recognition method for a varying number of objects and features (1987)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 1 (1987), S. 221-230 
    Details
    ISSN: 0886-9383
    Keywords: Pattern recognition ; SIMCA ; PCA ; Classification ; Recall ; Cross-validation ; Indicator function ; Leave-x-out ; Pseudo random data sets ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The SIMCA pattern recognition method has been evaluated with pseudo random data sets. The number of objects varied from 5 to 50 and the number of features from 5 to 300.First, the determination of the significant number of PCs in the SIMCA models by the cross-validation method was compared with the indicator function. The results showed that for the lower dimensions (≤ 15 objects or ≤ 15 features) the indicator function produces more reliable results.Second, the classification results with SIMCA were analysed for data sets with two equally sized classes and a varying number of objects and features, using the recall function as the evaluation criterion. The results showed that the SIMCA classifier produces reliable results at the first classification level, even for a low object/feature ratio (5/300). However, at the second level the classification performance of SIMCA decreases rapidly with an increasing number of features, even when the data set consists of two very well separated classes and little random error.
    Additional Material: 6 Ill.
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    Comments on a recent evaluation of the SIMCA method (1987)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 1 (1987), S. 243-245 
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    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180010406
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    Potential pattern recognition in chemical and medical decision making D. Coomans and I. Broeckaert, Research Studies Press Ltd., Letchworth, 1986. (Chemometrics Series). No. of pages: xiii + 256. Price: £29.50. ISBN: 0 86380 041 6 (1987)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 1 (1987), S. 247-248 
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    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180010408
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    Software review (1987)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 1 (1987), S. 246-247 
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    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: STATA: VERSION 1.5, available from Computing Resources Center, 10801 National Boulevard, Los Angeles, CA 90064, U.S.A. Telex: 263199 STATAPC. Published by the Computing Resources Center, 1986. Basic version, for data management, data presentation, statistical testing, estimation, including linear regression, ANOVA and ANCOVA, with two program collections (written in the STATA programming language ) for (1) parametric and non-parametric tests and (2) generation of statistical graphs. Price: $395 in North America, $470 elsewhere (academic discount price in North America: $265).STATE GRAPHICS MODULE, for high-resolution statistical graphics, including one-way and two-way scatter plots, scatter-plot matrices, box plots, bar and pie charts, multiple imaging and overlays. Price: $195 in North America, $270 elsewhere (academic discount price in North America: $130).
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    Chemometrics, Muhammad A. Sharaf, Deborah L. Illman and Bruce R. Kowalski, Wiley, New York, 1986. No. of pages: 332. Price: £48.00 (1987)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 1 (1987), S. 248-249 
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    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180010409
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    The Pittsburgh Conference and Exposition: The point of view of a chemometrician (1987)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 1 (1987), S. 250-254 
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    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180010411
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    Practical experimental designs and optimization methods for chemists, Charles K. Bayne and Ira B. Rubin, VCH Publishers, Inc., Deerfield Beach, FL, U.S.A. 1986. ISBN 0-89573-136-3. Price: $39.50 (1987)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 1 (1987), S. 249-249 
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    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
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    Masthead (1987)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 14 (1987) 
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    ISSN: 0887-6134
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/bms.1200140101
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    Editorial (1987)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 14 (1987), S. i 
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    ISSN: 0887-6134
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/bms.1200140102
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    Combined thin-layer chromatography/mass spectrometry without substance elution: Use for direct identification of amino acids as dansylated esters (1987)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 14 (1987), S. 1-4 
    Details
    ISSN: 0887-6134
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Amino acids can be identified unambiguously in form of their dansylated methyl esters by combination of thin-layer chromatography on polyamide and subsequent mass spectrometry without prior substance elution from the chromatographic polyamide carrier. The evaporation intensity of the amino acid derivatives is sufficient to get excellent mass spectra with significant structural information also with very small amounts of starting material (picomole level), which guarantee a high separation power in the TLC step. Besides the methylester derivatives, in part, products additionally methyl substituted at the sulfonamide nitrogen could be separated.
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    Combined thin-layer chromatography/mass spectrometry without substance elution: Application to the rapid analysis of dipeptide mixtures (1987)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 14 (1987), S. 5-7 
    Details
    ISSN: 0887-6134
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The simple combination of thin-layer chromatography on polyamide with subsequent mass spectrometry of the separated compounds together with the carrier material has been employed for unambiguous identification of individual dipeptides in a mixture. The dipeptides were analysed in the form of their dansyl methyl ester derivatives. The appearance of molecular ions in the electron impact mass spectra simultaneously with the ions dans-NH=CHR⌝+ indicating the corresponding N-terminal amino acid residue enables a rapid and sensitive structure elucidation of the dipeptides. The chromatography and mass spectrometry can be performed with 0.2-0.3 nmol dipeptide.
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    Fast atom bombardment and collisional activation mass spectrometry in the structural analysis of steroidal oligoglycosides (1987)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 14 (1987), S. 9-15 
    Details
    ISSN: 0887-6134
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Fast atom bombardment (FAB) followed by collisional activation (CA) mass spectrometry was used for structural analysis of steroidal oligoglycosides, containing two to four sugar units. In the molecular ion region of the FAB mass spectra of these underivatized natural products, intense protonated molecular ions were observed. The collisional activation spectra of these mass selected ions yield more sequence information than FAB mass spectra and are not contaminated with interfering peaks originating from impurities or matrix.
    Additional Material: 6 Ill.
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    URL: http://dx.doi.org/10.1002/bms.1200140105
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    Characterization of an alkylated dinucleotide by desorption chemical ionization and tandem mass spectrometry (1987)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 14 (1987), S. 17-22 
    Details
    ISSN: 0887-6134
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A highly sensitive (subpicomole level), structure-specific method of analysis has been developed for characterizing and quantitating the dinucleotide thymidylyl(3′ → 5′)thymidine methyl phosphotriester by desorption chemical ionization tandem mass spectrometry. The methodology can be applied to related compounds such as the parent dinucleotide and employs either positive or negative ionization mass spectra or daughter spectra. The procedure allows specification of the site of methyl attachment.
    Additional Material: 4 Ill.
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    URL: http://dx.doi.org/10.1002/bms.1200140106
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    Analysis of peptides containing oxidized methionine and/or tryptophan by fast atom bombardment mass spectrometryMention of a commercial or proprietary product in this paper does not constitute endorsement by the U.S. Department of Agriculture. (1987)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 14 (1987), S. 69-72 
    Details
    ISSN: 0887-6134
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Treatment of peptides containing methionine and/or tryptophan with dimethylsulfoxide/hydrochloric acid/acetic acid resulted in oxidation of these amino acids respectively to methionine sulfoxide and oxyindolalanine. This reaction was monitored by fast atom bombardment mass spectrometry using a dithiothreitol/dithioerythritol liquid matrix. Under these conditions, only methionine and tryptophan were oxidized. Comparison of mass spectra of a sample before and after oxidation should provide a rapid screening procedure for determination of these residues in peptides.
    Additional Material: 3 Ill.
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    URL: http://dx.doi.org/10.1002/bms.1200140204
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    Mass spectrometry of the picolinyldimethylsilyl (PICSI) ethers: New derivatives for the structural determination of unsaturated fatty alcohols by gas chromatography/mass spectrometry (1987)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 14 (1987), S. 103-109 
    Details
    ISSN: 0887-6134
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Picolinyldimethylsilyl (PICSI) derivatives of long-chain fatty alcohols were prepared either in a two stage sequence involving reaction of the alcohol with an excess of bis(diethylamino)dimethylsilane followed by 3-pyridylcarbinol or by direct reaction with diethylaminodimethylsilyl-3-pyridylcarbinol. The mass spectra of the resulting PICSI derivatives were characterized by very abundant (base peak) molecular ions and a series of abundant radical-induced cleavage ions the masses and abundances of which gave information on the presence and position of double bonds from both mono- and poly-unsaturated alcohols.
    Additional Material: 6 Ill.
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    URL: http://dx.doi.org/10.1002/bms.1200140303
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    Identification and quantification of arsenocholine and acetylarsenocholine in trace amounts in biological material by use of pyrolysis gas chromatography/mass spectrometry (1987)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 14 (1987), S. 117-125 
    Details
    ISSN: 0887-6134
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: An analytical method, based on a selective extraction and pyrolysis gas chromatography/mass spectrometry assay of arsenocholine and acetylarsenocholine in aquatic organisms, is described. Characteristic fragmentation patterns were obtained from pyrolytically demethylated compounds. The molecules were rearranged in unique pathways which differed from those of corresponding nitrogen analogues. Qualitative determination of arsenocholine and acetylarsenocholine was achieved by gas chromatographic as well as mass spectrometric analysis of the thermal degradation products (trimethylarsine, dimethylvinylarsine and the demethylated arsenocholine or acetylarsenocholine). Arsenocholine and acetylarsenocholine in fish from industrially polluted water were isolated and identified. Massfragmentographic quantification of the arsenic compounds in fish was carried out by use of deuterium labelled analogues of arsenocholine and acetylarsenocholine as internal standards. The method showed a high sensitivity.
    Additional Material: 7 Ill.
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    URL: http://dx.doi.org/10.1002/bms.1200140305
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    Masthead (1987)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 14 (1987) 
    Details
    ISSN: 0887-6134
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/bms.1200140401
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  • 88
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    Analysis of native neutral glycosphingolipids by combined high performance liquid chromatography/mass spectrometry (1987)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 14 (1987), S. 149-153 
    Details
    ISSN: 0887-6134
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Conditions for normal phase high performance liquid chromatrography-chemical ionization mass spectrometry of underivatized glycosphingolipids with the use of a moving belt transport interface were investigated. Chromatography was performed on a 2 mm ID × 3 cm column packed with 5 μm spherical silica. A gradient of increasing methanol and water in methylene chloride was used to resolve mono-, di-, tri-, and tetraglycosylceramides and sulfatides in less than 15 min. A polyimide belt was used to transport the sample residues to the mass spectrometer where ammonia chemical ionization mass spectrometry was used to obtain spectra. One to 5 μg of each component was sufficient to obtain full spectral scans. Mono- and dihexosylceramide spectra showed [M + H]+ ions of good abundance, while the higher glycosphingolipids have molecular weights that exceed the range of the mass spectrometer utilized. All glycosphingolipids gave ions characteristic of their ceramide, fatty acid, long chain base and carbohydrate components. Sequence information which reflected the relative position of hexose and N-acetylhexosamine residues was also obtained.
    Additional Material: 8 Ill.
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    URL: http://dx.doi.org/10.1002/bms.1200140403
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    Identification and quantitation of alcophosphamide, a metabolite of cyclophosphamide, in the rat using chemical ionization mass spectrometry (1987)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 14 (1987), S. 167-172 
    Details
    ISSN: 0887-6134
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Alcophosphamide was identified in urine obtained from Sprague-Dawley rats treated with a 1:1 mixture of cyclophosphamide and β-(2H4)cyclophosphamide using chemical ionization mass spectrometry and the ion cluster technique. This compound was also quantified in rat plasma using gas chromatographic-mass spectrometry under ammonia chemical ionization following administration of cyclophosphamide. Apparent terminal half life of 76.2+/-13.7 min and area-under-the concentration-time curve value of 24.8+/-8.6 μg min/ml were obtained for derived alcophosphamide following iv bolus administration of cyclophosphamide. Following co-administrations of unlabeled and β-(2H4)cyclophosphamide via iv/po and iv/ip routes, apparent terminal half-lives of 68.4+/-16.4 and 71.8+/-10.1 min were found for the iv portions and 106.7+/-25.2 and 73.9+/-5.2 min for the non-iv portions, respectively, for the derived alcophosphamide. Phosphoramide mustard was found to be a major circulating and urinary metabolite in the rat following iv administration of preformed alcophosphamide which gave a plasma half-life of 1.9 h.
    Additional Material: 7 Ill.
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    URL: http://dx.doi.org/10.1002/bms.1200140406
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    Confirmative assay and quantitative determination of Hedera Helix L. saponins (α-hederin, hederacosides B and C) in raw plant extracts and in cosmetic formulations by EI and CAD MIKE spectrometry (1987)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 14 (1987), S. 187-194 
    Details
    ISSN: 0887-6134
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The current methods for the qualitative and quantitative control of cosmetologically active triterpenic saponins in raw plant extracts and in cosmetic formulations are far from satisfactory in terms of specificity and sensitivity. Here we describe a method for the simultaneous detection and quantification of Hedera helix L. saponins directly using crude extracts from plant and cosmetic matrices. The first is achieved by conventional EI-mass spectral analysis (direct DEI conditions); the second by CAD MIKE spectrometry (collisionally activated decomposition mass-analysed ion kinetic energy spectrometry) of the EI-induced fragmentation product at m/z 248, which is common to the three saponins of Hedera helix L. (α-hederin, hederacosides B and C). The method is sensitive (sub ppb level), specific and since it is rapid it might be conveniently employed for the routine quality control of these active constituents in plant extracts and in cosmetic formulations.
    Additional Material: 6 Ill.
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    URL: http://dx.doi.org/10.1002/bms.1200140409
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    A comparison of the gas chromatographic and mass spectrometric properties of the pentafluoropropionyl and heptafluorobutyryl derivatives of the methyl, trifluoroethyl, pentafluoropropyl and hexafluoroisopropyl esters of twelve acidic metabolites of biogenic amines (1987)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 14 (1987), S. 197-206 
    Details
    ISSN: 0887-6134
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The gas chromatographic and mass spectrometric properties of the methyl, trifluorethyl, pentafluoropropyl and hexafluoroisopropyl esters of the pentafluoropropionyl and heptafluorobutyryl derivatives of twelve important acidic metabolites of biogenic amines have been investigated. The optimum derivatization conditions for the different classes of metabolites have been established and the byproducts formed in some of the derivatizations have been identified. Under certain derivatizing conditions, back-exchange of deuterium in the labelled internal standards was observed. No single derivative appears to be ideally suitable for the simultaneous quantitative analysis by GC/MS of all twelve metabolites, so extracts of plasma and urine were split and a combination of the methyl or trifluoroethyl esters of the pentafluoropropionyl derivatives were used.
    Additional Material: 2 Ill.
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    URL: http://dx.doi.org/10.1002/bms.1200140502
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    Use of immobilized exopeptidases and volatile buffers for analysis of peptides by fast atom bombardment mass spectrometryMention of a commercial or properietary product in this paper does not constitute endorsement by the U.S. Department of Agriculture. (1987)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 14 (1987), S. 235-239 
    Details
    ISSN: 0887-6134
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: β-Lipotrophin (62-77) or Ac-gastrin releasing peptide was incubated with immobilized carboxypeptidase Y or aminopeptidase M. Subsequent aliquots of each incubation mixture were analysed by fast atom bombardment mass spectrometry using a dithiothreitol/dithioerythritol liquid matrix. The use of immobilized enzymes and volatile buffers for exopeptidase digestions enabled rapid and facile separation of enzyme from digestion products. This approach to mass spectral peptide analysis reduced spectral background arising from a glycerol matrix, buffer salts, or enzyme proteins and contaminants, enabling analysis of as little as 200 picomoles of a suitable peptide.
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    URL: http://dx.doi.org/10.1002/bms.1200140507
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    The status and evaluation of a mass spectral data base (1987)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 14 (1987), S. 263-270 
    Details
    ISSN: 0887-6134
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A publically distributed data base of evaluated electron ionization mass spectra is formed by selecting certain mass spectra from a much larger archive collection. The selection process is automated and a single spectrum for each substance is selected from multiple spectra of the same substance with the aid of a quality index (QI). The quality index is evaluated for efficacy in selecting the best spectrum, some modifications of the QI definition are made, and the redefined QI is used to select a new data base.
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    URL: http://dx.doi.org/10.1002/bms.1200140604
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    Capillary column switching in gas chromatography/mass spectrometry (1987)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 14 (1987), S. 271-274 
    Details
    ISSN: 0887-6134
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Installation of a commercially available capillary-to-capillary column switching system in an otherwise unmodified gas chromatograph/mass spectrometer instrument is described. The first column is monitored via the jet separator, the second being connected directly to the ion source. This arrangement obviates the need for an auxiliary detector. A single gas chromatographic oven is adequate for many purposes.
    Additional Material: 2 Ill.
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    URL: http://dx.doi.org/10.1002/bms.1200140605
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    Fast atom bombardment/tandem mass spectrometry of physalaemin-like peptides (1987)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 14 (1987), S. 281-287 
    Details
    ISSN: 0887-6134
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Fragment ion spectra obtained from collision-induced decomposition of protonated molecular ions have been used to determine amino acid sequences of several physalaemin-like peptides which were recently purified from rabbit stomach. This technique was chosen because the peptides were available in microgram quantities and were anticipated to contain pyroglutamate as the blocked N-terminal residue. Such spectra of several synthetic analogs of the naturally occurring peptides were obtained and analyzed to confirm the veracity of this peptide sequencing strategy. In addition, methyl ester derivatives of these synthetic peptides provided a crucial test for the spectral interpretation via the mass shifts thus induced.
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    URL: http://dx.doi.org/10.1002/bms.1200140607
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    Forthcoming events (1987)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 14 (1987), S. 301-302 
    Details
    ISSN: 0887-6134
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/bms.1200140610
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    Masthead (1987)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 14 (1987) 
    Details
    ISSN: 0887-6134
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/bms.1200140701
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    Phthalate esters and semen quality parameters (1987)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 14 (1987), S. 473-477 
    Details
    ISSN: 0887-6134
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Analysis of reports in the world's literature suggests that average sperm densities for groups of unselected males were relatively constant at about 108 million cells per ml prior to 1950. Subsequent to that time mean sperm densities appear to have declined. Regression analysis indicates the existence of significant negative correlations between mean sperm densities and production of synthetic organic chemicals among other parameters. Phthalate esters are one class of large volume organic chemicals that are known to disturb testicular function in laboratory animals. These compounds are also the most abundant man-made chemicals in the environment. Plots of the concentration of dibutylphthalate in the cellular fraction of ejaculates against either the sperm density or the total number of sperm for the same ejaculates gave two clusters of points. These clusters suggest the existence of two or more populations vis à vis phthalate metabolism; both of which show a negative correlation between phthalate concentration and sperm production.
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    URL: http://dx.doi.org/10.1002/bms.1200140815
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  • 99
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    Negative ion FAB mass spectrometric analysis of non-charged key intermediates in oligonucleotide synthesis: Rapid identification of partially protected dinucleoside monophosphates (1987)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 14 (1987), S. 111-116 
    Details
    ISSN: 0887-6134
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Dinucleoside monophosphates bearing usual protecting groups at the exocyclic amino functions of the heterocyclic bases, the 5′-hydroxy group, the phosphate moiety and the O-6-position of the guanine ring have been analysed by FAB mass specrometry in the negative ion mode. These non-charged key intermediates for oligodeoxynucleotide synthesis exhibit very simple spectra in the mass range of m/z 400-1500 using tetra-ethylene glycol as matrix. Most of the observed ions could easily be assigned. Apart from deprotonated molecular ions sequence specific ions arising from C-O-P bond cleavage and ions derived from loss of protecting groups were observed. The simplicity of spectra interpretation makes FAB mass spectrometry to a rapid and valuable tool for unambiguous identification of dimeric synthons for oligonucleotide synthesis.
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    URL: http://dx.doi.org/10.1002/bms.1200140304
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    Forthcoming events (1987)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 14 (1987), S. 141-142 
    Details
    ISSN: 0887-6134
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/bms.1200140308
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