Rapid deconvolution of low-resolution time-of-flight data using Bayesian inference
| dc.contributor.author | Pieterse, Cornelius L. | en_ZA |
| dc.contributor.author | De Kock, Michiel B. | en_ZA |
| dc.contributor.author | Robertson, Wesley D. | en_ZA |
| dc.contributor.author | Eggers, Hans C. | en_ZA |
| dc.contributor.author | Miller, R. J. Dwayne | en_ZA |
| dc.date.accessioned | 2021-11-10T14:23:09Z | |
| dc.date.available | 2021-11-10T14:23:09Z | |
| dc.date.issued | 2019 | |
| dc.description | CITATION: Pieterse, C. L., et al. 2019. Rapid deconvolution of low-resolution time-of-flight data using Bayesian inference. The Journal of Chemical Physics, 151:244307, doi:10.1063/1.5129343. | |
| dc.description | The original publication is available at https://aip.scitation.org | |
| dc.description.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. | en_ZA |
| dc.description.uri | https://aip.scitation.org/doi/10.1063/1.5129343 | |
| dc.description.version | Publisher's version | |
| dc.format.extent | 10 pages | |
| dc.identifier.citation | Pieterse, C. L., et al. 2019. Rapid deconvolution of low-resolution time-of-flight data using Bayesian inference. The Journal of Chemical Physics, 151:244307, doi:10.1063/1.5129343 | |
| dc.identifier.issn | 1089-7690 (online) | |
| dc.identifier.issn | 0021-9606 (print) | |
| dc.identifier.other | doi:10.1063/1.5129343 | |
| dc.identifier.uri | http://hdl.handle.net/10019.1/123420 | |
| dc.language.iso | en_ZA | en_ZA |
| dc.publisher | AIP Publishing LLC | |
| dc.rights.holder | AIP Publishing LLC | |
| dc.subject | Bayesian statistical decision theory | en_ZA |
| dc.subject | Time of flight mass spectrometry -- Deconvolution | en_ZA |
| dc.subject | Lucy-Richardson algorithm | en_ZA |
| dc.subject | Femtosecond lasers | en_ZA |
| dc.title | Rapid deconvolution of low-resolution time-of-flight data using Bayesian inference | en_ZA |
| dc.type | Article | en_ZA |