New Library-Based Methods for Nontargeted Compound Identification by GC-EI-MS.

ABSTRACT: While gas chromatography mass spectrometry (GC-MS) has long been used to identify compounds in complex mixtures, this process is often subjective and time-consuming and leaves a large fraction of seemingly good-quality spectra unidentified. In this work, we describe a set of new mass spectral library-based methods to assist compound identification in complex mixtures. These methods employ mass spectral uniqueness and compound ubiquity of library entries alongside noise reduction and automated comparison of retention indices to library compounds. As a test data set, we used a publicly available electron ionization mass spectrometry data set consisting of 4833 spectra of particulate organic compounds emitted by combustion of wildland fuels. In the present work, spectra in this data set were

SUBMITTER: McGlynn DF 

PROVIDER: S-EPMC11844893 | biostudies-literature | 2025 Feb

REPOSITORIES: biostudies-literature