Programs for spectrum classification and screening of gas chromotographic-mass spectrometric data on a laboratory computer

Gray, N. A. B.; Grönneberg, Truls

doi:10.1021/ac60353a025

Cited by 20 publications

(7 citation statements)

References 10 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…These probabilities are set by the creator of the rules. An early attempt in the interpretation of mass spectra followed a similar approach …”

Section: Spectrum Interpretationmentioning

confidence: 99%

See 1 more Smart Citation

Computer-Based Structure Determination: Then and Now

Munk

1998

J. Chem. Inf. Comput. Sci.

View full text Add to dashboard Cite

A widely practiced approach to structure elucidation is based on the chemical and/or the spectral properties of the compound of unknown structure. As the power and sophistication of spectrometers improved, spectral data assumed a more central role. With increasing amounts of such data to process, it was natural to look to the computer to enhance productivity. This paper traces the development of computer-based tools for structure elucidation.

show abstract

“…These probabilities are set by the creator of the rules. An early attempt in the interpretation of mass spectra followed a similar approach …”

Section: Spectrum Interpretationmentioning

confidence: 99%

“…An early attempt in the interpretation of mass spectra followed a similar approach. 49 Two-Dimensional NMR Spectroscopy. The development of 2D NMR for the study of the compounds of carbon gave rise to one of the chemist's most powerful probes of the carbon backbone of complex structures.…”

Section: Spectrum Interpretationmentioning

confidence: 99%

Computer-Based Structure Determination: Then and Now

Munk

1998

J. Chem. Inf. Comput. Sci.

View full text Add to dashboard Cite

show abstract

“…mass spectra can be useful. Although file search methods are the most widely used (see, for example, Heller et al 1974), another approach for spectrum recognition uses simple algorithms based on empirical rules derived from the fragmentations of known members of the compound class under study (see, for example, Gray & Gronneberg 1975). The latter include steroidal and triterpenoidal alkanes, steroidal monoenes, sterols and stands (as trimethylsilyl ethers) (W ardroper al.…”

Section: Applications Of Mass Spectrometrymentioning

confidence: 99%

Lipids of aquatic sediments, recent and ancient

Eglinton

Hajibrahim

Maxwell

et al. 1979

Phil. Trans. R. Soc. Lond. A

View full text Add to dashboard Cite

Computerized gas chromatography - mass spectrometry (g.c.-m.s.) is now an essential tool in the analysis of the complex mixtures of lipids (geolipids) encountered in aquatic sediments, both Recent (less than 1 Ma (10 6 years) old) and ancient. Most geolipid studies have been performed in the e.i. mode at low resolution but the techniques now being applied include c.i. and h.r.m.s. The large quantities of data acquired from capillary g.c.-m.s. runs necessitate fast data acquisition and data processing, including the capability for the automatic selection and refinement of key spectra. Even so, the chemist is faced with the identification and/or recognition of at least several hundred good quality spectra from a single run. Fast routine search procedures are useful here, especially for known compounds, while classification routines based on established rules for manual interpretation can be of assistance even with novel compounds. Examples from recent studies (at Bristol) of contemporary, Recent and ancient sediments, are presented. Geolipids show abundance patterns of homologous series which, while related to those of known organisms, display many novel features, including extensive carbon number ranges and stereospecific distributions. Additionally, certain carbon skeleton types, commonly thought to be rare as natural products, are major components of geolipid fractions, presumably reflecting the composite inputs and early microbial diagenetic activity.

show abstract

“…Most applications of computers to the analysis of mass spectral data are concerned with the derivation of structural information from the observed spectrum. The processing may involve spectrum classification by Pattern Recognition (2) or other empirical approaches (3)(4)(5), or may involve the identification of the structure, or component parts thereof (6), through the comparison of the observed spectrum with standard spectral data in files (for a recent review see (7)). In contrast with these more conventional computer applications, our work is concerned with the prediction of the spectral properties of given structures, and in the use of such predicted spectra for structure elucidation.…”

mentioning

confidence: 99%

“…Mass spectrometry (MS) is useful in unequivocally identifying the products of an electrochemical reaction (1)(2)(3)(4)(5)(6)(7)(8).…”

mentioning

confidence: 99%