Dataset Information
In silico identification software (ISIS): a machine learning approach to tandem mass spectral identification of lipids.
Ontology highlight
ABSTRACT: Motivation
Liquid chromatography-mass spectrometry-based metabolomics has gained importance in the life sciences, yet it is not supported by software tools for high throughput identification of metabolites based on their fragmentation spectra. An algorithm (ISIS: in silico identification software) and its implementation are presented and show great promise in generating in silico spectra of lipids for the purpose of structural identification. Instead of using chemical reaction rate equations or rules-based fragmentation libraries, the algorithm uses machine learning to find accurate bond cleavage rates in a mass spectrometer employing collision-induced dissociation tandem mass spectrometry.Results
A preliminary test of the algorithm with 45 lipids from a subset of lipid classes shows both high sensitivity and specificity.
SUBMITTER: Kangas LJ
PROVIDER: S-EPMC3381961 | biostudies-literature | 2012 Jul
REPOSITORIES: biostudies-literature
Publications
In silico identification software (ISIS): a machine learning approach to tandem mass spectral identification of lipids.
Bioinformatics (Oxford, England) 20120515 13
<h4>Motivation</h4>Liquid chromatography-mass spectrometry-based metabolomics has gained importance in the life sciences, yet it is not supported by software tools for high throughput identification of metabolites based on their fragmentation spectra. An algorithm (ISIS: in silico identification software) and its implementation are presented and show great promise in generating in silico spectra of lipids for the purpose of structural identification. Instead of using chemical reaction rate equat ...[more]