title: Evaluation of mass spectral library search algorithms implemented in commercial software.
abstract: Performance of several library search algorithms (against EI mass spectral databases) implemented in commercial software products ( acd/specdb, chemstation, gc/ms solution and ms search) was estimated. Test set contained 1000 mass spectra, which were randomly selected from NIST'08 (RepLib) mass spectral database. It was shown that composite (also known as identity) algorithm implemented in ms search (NIST) software gives statistically the best results: the correct compound occupied the first position in the list of possible candidates in 81% of cases; the correct compound was within the list of top ten candidates in 98% of cases. It was found that use of presearch option can lead to rejection of the correct answer from the list of possible candidates (therefore presearch option should not be used, if possible). Overall performance of library search algorithms was estimated using receiver operating characteristic curves.
authors.affiliation: Faculty of Chemistry, Lomonosov Moscow State University, 1-3 Leninskiye Gory, Moscow, 119991, Russia.
authors.forename: Andrey
authors.initials: A
authors.lastname: Samokhin
authors.affiliation: Faculty of Chemistry, Lomonosov Moscow State University, 1-3 Leninskiye Gory, Moscow, 119991, Russia.
authors.forename: Ksenia
authors.initials: K
authors.lastname: Sotnezova
authors.affiliation: Advanced Chemistry Development (ACD/Labs), Akademika Bakuleva, 6, Moscow, 117513, Russia.
authors.forename: Vitaly
authors.initials: V
authors.lastname: Lashin
authors.affiliation: Faculty of Chemistry, Lomonosov Moscow State University, 1-3 Leninskiye Gory, Moscow, 119991, Russia.
authors.forename: Igor
authors.initials: I
authors.lastname: Revelsky
keywords: PBM; acd/specdb; chem station; gc/ms solution; identification; library search; mass spectral database; mass spectral library; ms search