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  Rapid deconvolution of low-resolution time-of-flight data using Bayesian inference

Pieterse, C. L., de Kock, M., Robertson, W., Eggers, H. C., & Miller, R. J. D. (2019). Rapid deconvolution of low-resolution time-of-flight data using Bayesian inference. The Journal of Chemical Physics, 151(24): 244307. doi:10.1063/1.5129343.

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Item Permalink: http://hdl.handle.net/21.11116/0000-0005-A273-2 Version Permalink: http://hdl.handle.net/21.11116/0000-0007-724D-3
Genre: Journal Article

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 Creators:
Pieterse, C. L.1, Author              
de Kock, M.1, 2, Author              
Robertson, W.1, Author              
Eggers, H. C.2, 3, Author
Miller, R. J. D.1, 4, Author              
Affiliations:
1Miller Group, Atomically Resolved Dynamics Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_1938288              
2Department of Physics, Stellenbosch University, ou_persistent22              
3National Institute for Theoretical Physics, ou_persistent22              
4Departments of Chemistry and Physics, University of Toronto, ou_persistent22              

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 Abstract: The deconvolution of low-resolution time-of-flight data has numerous advantages, including the ability to extract additional information from the experimental data. We augment the well-known Lucy-Richardson deconvolution algorithm using various Bayesian prior distributions and show that a prior of second-differences of the signal outperforms the standard Lucy-Richardson algorithm, accelerating the rate of convergence by more than a factor of four, while preserving the peak amplitude ratios of a similar fraction of the total peaks. A novel stopping criterion and boosting mechanism are implemented to ensure that these methods converge to a similar final entropy and local minima are avoided. Improvement by a factor of two in mass resolution allows more accurate quantification of the spectra. The general method is demonstrated in this paper through the deconvolution of fragmentation peaks of the 2,5-dihydroxybenzoic acid matrix and the benzyltriphenylphosphonium thermometer ion, following femtosecond ultraviolet laser desorption.

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Language(s): eng - English
 Dates: 2019-09-272019-12-022019-12-302019-12-28
 Publication Status: Published in print
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 Rev. Type: Peer
 Identifiers: DOI: 10.1063/1.5129343
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Project name : Cornelius L. Pieterse and Michiel B. de Kock have contributed equally. The authors would like to thank Spencer Thomas (National Centre of Excellence in Mass Spectrometry Imaging, National Physical Laboratory, Teddington, United Kingdom) for valuable comments and suggestions. This work was supported by the Max Planck Society and, in part, by the Excellence Cluster Universe of the Technical University of Munich and the National Research Foundation of South Africa.
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Title: The Journal of Chemical Physics
  Other : J. Chem. Phys.
Source Genre: Journal
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Publ. Info: Woodbury, N.Y. : American Institute of Physics
Pages: - Volume / Issue: 151 (24) Sequence Number: 244307 Start / End Page: - Identifier: ISSN: 0021-9606
CoNE: https://pure.mpg.de/cone/journals/resource/954922836226