Retention projection enables accurate calculation of liquid chromatographic retention times across labs and methods.

ABSTRACT: Identification of small molecules by liquid chromatography-mass spectrometry (LC-MS) can be greatly improved if the chromatographic retention information is used along with mass spectral information to narrow down the lists of candidates. Linear retention indexing remains the standard for sharing retention data across labs, but it is unreliable because it cannot properly account for differences in the experimental conditions used by various labs, even when the differences are relatively small and unintentional. On the other hand, an approach called "retention projection" properly accounts for many intentional differences in experimental conditions, and when combined with a "back-calculation" methodology described recently, it also accounts for unintentional differences. In this study, the

SUBMITTER: Abate-Pella D 

PROVIDER: S-EPMC4556278 | biostudies-literature | 2015 Sep

REPOSITORIES: biostudies-literature