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Analysis of Gas Chromatography—mass Spectrometry Data by Reverse Library Search and the Detection of Substances Not in the Library by B.Edwin Blaisdell; C.C. Sweeley is a Chemistry article available to read on EtoBox.

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## SUhlhlARY Computer leastsquares methods are used to conduct an automatic reverse search of a library of complete mass spectra for the analysis of the output data matrix from a g.c.ms. system. The search is limited to those mass spectra faiting within a narrow retention index window about the retention index corresponding to each scan in the data matrix. The least-squares estimated parameters obtained are proportional to the concentrations of the substances present at each scan and are displayed graphically as the profiles of resolved overtapping g.e. peaks. The precision of the parameters is estimated\_ The root mean square values of the residuals of the least-squares fits are used successfufly to indicate the presence of substances not in the library. Esamples are given of the results produced with data from this Iaboratory. Possible elaborations and improvements of this computer program are discussed. A procedure has been described El J for the determination of mass spectra of non-library substances separated from other substances by as little as 0.17 scans (about 6% of g-c\_ peak width from 1% of maximum to 1% of maximum) and overlapped at significant intensity (>O.l% of the

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Author

B.Edwin Blaisdell; C.C. Sweeley

Publisher

Elsevier Science; Elsevier ; Elsevier BV (ISSN 0003-2670)

Published

1980

Language

EN

Field

Chemistry (Physical Sciences)