title: Use of an artificial immune system derived method for the charge state assignment of small-molecule mass spectra.
abstract: Knowing the charge state of an ion in a mass spectrum is crucial to being able to assign a formula to it. For many small-molecule peaks in complex mass spectra, the intensities of the isotopic peaks are too low to allow the charge state to be calculated from isotopic spacings, which is the basis of the conventional method of determining the charge state of an ion. A novel artificial intelligence derived method for identifying the charge state of ions, in the absence of any isotopic information or a series of charge states, has been developed using an artificial immune system approach. This technique has been tested against synthetic and real data sets and has proven successful in identifying the majority of multiply charged ions, thereby significantly improving the peak assignment rate and confidence.
authors.affiliation: Department of Chemistry, University of Warwick, Coventry, UK. d.p.a.kilgour@warwick.ac.uk
authors.forename: David P A
authors.initials: DP
authors.lastname: Kilgour
authors.forename: C Logan
authors.initials: CL
authors.lastname: Mackay
authors.forename: Patrick R R
authors.initials: PR
authors.lastname: Langridge-Smith
authors.forename: Peter B
authors.initials: PB
authors.lastname: O'Connor
mesh_terms: D000465:Algorithms; D001185:Artificial Intelligence; D001578:Benzopyrans / Q000737:chemistry; D002247:Carbon Isotopes; D005583:Fourier Analysis; D007107:Immune System / Q000378:metabolism; D007477:Ions / Q000737:chemistry*; D013058:Mass Spectrometry
chemical_list: D001578:Benzopyrans; D002247:Carbon Isotopes; D007477:Ions; C005023:fulvic acid