IMatch2: compound identification using retention index for analysis of gas chromatography-mass spectrometry data.

ABSTRACT: We developed a method, iMatch2, for compound identification using retention indices (RI) in NIST11 library. Three-way ANOVA test and Kruskal-Wallis test respectively demonstrate that column class and temperature program type defined by the NIST library are the most dominant factors affecting the magnitude of retention index while the retention index data type does not cause significant difference. The developed linear regression transformation for merging retention indices with different data types, but the same column class and temperature program type, reduces the standard deviation of retention index up to 8%, compared to the simple union approach used in the original iMatch. As for outlier detection methods to remove retention indices having large difference with the remaining data of

SUBMITTER: Koo I 

PROVIDER: S-EPMC4106036 | biostudies-literature | 2014 Apr

REPOSITORIES: biostudies-literature