title: In silico identification software (ISIS): a machine learning approach to tandem mass spectral identification of lipids.
abstract: BACKGROUND
  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.
authors.affiliation: Computational and Statistical Analytics Division, Pacific Northwest National Laboratory, Richland, WA 99352, USA. lars.kangas@pnnl.gov
authors.forename: Lars J
authors.initials: LJ
authors.lastname: Kangas
authors.forename: Thomas O
authors.initials: TO
authors.lastname: Metz
authors.forename: Giorgis
authors.initials: G
authors.lastname: Isaac
authors.forename: Brian T
authors.initials: BT
authors.lastname: Schrom
authors.forename: Bojana
authors.initials: B
authors.lastname: Ginovska-Pangovska
authors.forename: Luning
authors.initials: L
authors.lastname: Wang
authors.forename: Li
authors.initials: L
authors.lastname: Tan
authors.forename: Robert R
authors.initials: RR
authors.lastname: Lewis
authors.forename: John H
authors.initials: JH
authors.lastname: Miller
mesh_terms: D000465:Algorithms; D001185:Artificial Intelligence; D003198:Computer Simulation; D008055:Lipids / Q000032:analysis* / Q000737:chemistry; D055432:Metabolomics; D012680:Sensitivity and Specificity; D012984:Software; D053719:Tandem Mass Spectrometry / Q000379:methods*
chemical_list: D008055:Lipids