A quality index for reference mass spectra

Autor: Fred W. McLafferty, Rengachari. Venkataraghavan, David D. Speck
Rok vydání: 1978
Předmět:
Zdroj: Organic Mass Spectrometry. 13:209-213
ISSN: 1096-9888
0030-493X
DOI: 10.1002/oms.1210130409
Popis: A numerical rating for evaluating the quality of reference mass spectra used for retrieval and interpretive applications is proposed. The overall quality index is the product of seven quality factors: (1) source of the spectrum; (2) ionization conditions; (3) higher molecular weight impurities; (4) illogical neutral losses; (5) isotopic abundance accuracy; (6) number of peaks; and (7) lower mass limit of peaks. For quality factor 6 the number of peaks of abundances ≥1% was found to correspond to 15 more than the number of atoms in the molecule with a correlation coefficient of 0.482. The program has been found useful in preparing a data base of 41429 mass spectra; for the majority of spectra judged to be unsatisfactory by the program this arose from a low quality factor 6 value (too few peaks).
Databáze: OpenAIRE
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