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Use of an artificial immune system derived method for the charge state assignment of small-molecule mass spectra
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Kilgour, David P. A., Mackay, C. Logan, Langridge-Smith, Patrick R. R. and O’Connor, Peter B. (2012) Use of an artificial immune system derived method for the charge state assignment of small-molecule mass spectra. Analytical Chemistry, Volume 84 (Number 17). pp. 7436-7439. doi:10.1021/ac3013576 ISSN 0003-2700.
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Official URL: http://dx.doi.org/10.1021/ac3013576
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.
Item Type: | Journal Article | ||||
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Divisions: | Faculty of Science, Engineering and Medicine > Science > Chemistry | ||||
Journal or Publication Title: | Analytical Chemistry | ||||
Publisher: | American Chemical Society | ||||
ISSN: | 0003-2700 | ||||
Official Date: | 4 September 2012 | ||||
Dates: |
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Volume: | Volume 84 | ||||
Number: | Number 17 | ||||
Page Range: | pp. 7436-7439 | ||||
DOI: | 10.1021/ac3013576 | ||||
Status: | Peer Reviewed | ||||
Publication Status: | Published | ||||
Access rights to Published version: | Restricted or Subscription Access | ||||
Funder: | Engineering and Physical Sciences Research Council (EPSRC) | ||||
Grant number: | EP/F034210/1 |
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