Machine learning for identification of silylated derivatives from mass spectra.

ABSTRACT:

Motivation

Compound structure identification is using increasingly more sophisticated computational tools, among which machine learning tools are a recent addition that quickly gains in importance. These tools, of which the method titled Compound Structure Identification:Input Output Kernel Regression (CSI:IOKR) is an excellent example, have been used to elucidate compound structure from mass spectral (MS) data with significant accuracy, confidence and speed. They have, however, largely focused on data coming from liquid chromatography coupled to tandem mass spectrometry (LC-MS). Gas chromatography coupled to mass spectrometry (GC-MS) is an alternative which offers several advantages as compared to LC-MS, including higher data reproducibility. Of special importance is the substanti

SUBMITTER: Ljoncheva M 

PROVIDER: S-EPMC9476372 | biostudies-literature | 2022 Sep

REPOSITORIES: biostudies-literature