Augmentation of MS/MS Libraries with Spectral Interpolation for Improved Identification.

ABSTRACT: Tandem mass spectrometry (MS/MS) is a primary tool for the identification of small molecules and metabolites where resultant spectra are most commonly identified by matching them with spectra in MS/MS reference libraries. The high degree of variability in MS/MS spectrum acquisition techniques and parameters creates a significant challenge for building standardized reference libraries. Here we present a method to improve the usefulness of existing MS/MS libraries by augmenting available experimental spectra data sets with statistically interpolated spectra at unreported collision energies. We find that highly accurate spectral approximations can be interpolated from as few as three experimental spectra and that the interpolated spectra will be consistent with true spectra gathered from the

SUBMITTER: King E 

PROVIDER: S-EPMC9400100 | biostudies-literature | 2022 Aug

REPOSITORIES: biostudies-literature