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Appropriate degree of trust : deriving confidence metrics for automatic peak assignment in high-resolution mass spectrometry
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Kilgour, David P. A., Mackay, C. Logan, Langridge-Smith, Patrick R. R. and O’Connor, Peter B. (2012) Appropriate degree of trust : deriving confidence metrics for automatic peak assignment in high-resolution mass spectrometry. Analytical Chemistry, Volume 84 (Number 17). pp. 7431-7435. doi:10.1021/ac301339d ISSN 0003-2700.
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Official URL: http://dx.doi.org/10.1021/ac301339d
Abstract
Techniques for deriving confidence metrics for the reliability of automatically assigned elemental formulas in complex spectra, from high-resolution mass spectrometers, are described. These metrics can help an analyst to place an appropriate degree of trust in the results obtained from automated spectral analysis of, for example, natural organic materials. To provide these metrics of confidence, common mass spectrometric tests for reliability of peak assignment (mass accuracy/error, relative ion abundance, and rings-plus-double-bonds equivalence) are combined with novel confidence metrics based on the interconnectivity and consistency of a mass difference or mass defect based peak inference network and on the confidence of the initial library matches. These are shown to provide improved peak assignment confidence over manual or simple automatic assignment methods.
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. 7431-7435 | ||||
DOI: | 10.1021/ac301339d | ||||
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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