title: iMatch: a retention index tool for analysis of gas chromatography-mass spectrometry data.
abstract: A method was developed to employ National Institute of Standards and Technology (NIST) 2008 retention index database information for molecular retention matching via constructing a set of empirical distribution functions (DFs) of the absolute retention index deviation to its mean value. The effects of different experimental parameters on the molecules' retention indices were first assessed. The column class, the column type, and the data type have significant effects on the retention index values acquired on capillary columns. However, the normal alkane retention index (I(norm)) with the ramp condition is similar to the linear retention index (I(T)), while the I(norm) with the isothermal condition is similar to the Kováts retention index (I). As for the I(norm) with the complex condition, these data should be treated as an additional group, because the mean I(norm) value of the polar column is significantly different from the I(T). Based on this analysis, nine DFs were generated from the grouped retention index data. The DF information was further implemented into a software program called iMatch. The performance of iMatch was evaluated using experimental data of a mixture of standards and metabolite extract of rat plasma with spiked-in standards. About 19% of the molecules identified by ChromaTOF were filtered out by iMatch from the identification list of electron ionization (EI) mass spectral matching, while all of the spiked-in standards were preserved. The analysis results demonstrate that using the retention index values, via constructing a set of DFs, can improve the spectral matching-based identifications by reducing a significant portion of false-positives.
authors.affiliation: Department of Chemistry, University of Louisville, Louisville, KY 40202, USA.
authors.forename: Jun
authors.initials: J
authors.lastname: Zhang
authors.forename: Aiqin
authors.initials: A
authors.lastname: Fang
authors.forename: Bing
authors.initials: B
authors.lastname: Wang
authors.forename: Seong Ho
authors.initials: SH
authors.lastname: Kim
authors.forename: Bogdan
authors.initials: B
authors.lastname: Bogdanov
authors.forename: Zhanxiang
authors.initials: Z
authors.lastname: Zhou
authors.forename: Craig
authors.initials: C
authors.lastname: McClain
authors.forename: Xiang
authors.initials: X
authors.lastname: Zhang
mesh_terms: D000818:Animals; D003627:Data Interpretation, Statistical; D016208:Databases, Factual; D008401:Gas Chromatography-Mass Spectrometry / Q000379:methods* / Q000592:standards; D008956:Models, Chemical; D051381:Rats; D012015:Reference Standards; D012984:Software