Comparison Study of Search Algorithms and Data Base Libraries for Compound Identification from Mass Spectral Data

摘要

Comparison of the data acquired by the Finnigan MAT for many of the unmatched compounds with library data for those same compounds shows that there is often markedly different, or even incorrect, data in different libraries. No functional group discrimination was detected in the library search results. Spectra contained in small libraries are not always present in large libraries. Because m/z-abundance intensities are instrument dependent, spectral redundancy within a library can be beneficial. Identification failures can be related to differences in library and experimental m/z-abundance data as well as the search algorithm used. (ERA citation 12:037380)