Comparison of algorithms and databases for matching unknown mass spectra.
The most used algorithms for the identification of electron-ionization mass spectra are INCOS and probability based matching (PBM). For unknown spectra of high purity, approximately 75% of rank 1 answers are correct for both algorithms, matched against the National Institute of Standards and Technology 62,235 spectrum database. With matching criteria that retrieve 50% of the possible correct answers from the Wiley 228,998 spectrum database, 54% of the PBM and 42% of the INCOS answers are correct; for 85% purity unknowns, 48% and 27% are correct. For an unknown spectrum of two compounds, neither was reported in the first three INCOS answers; eight of the first ten PBM answers identify both components.
Chemistry Department, Cornell University, Ithaca, New York, USA.
F W
FW
McLafferty
M Y
MY
Zhang
D B
DB
Stauffer
S Y
SY
Loh
D000465:Algorithms; D003628:Database Management Systems; D016208:Databases, Factual; D008401:Gas Chromatography-Mass Spectrometry; D013058:Mass Spectrometry / Q000706:statistics & numerical data*; D015203:Reproducibility of Results