Robust Bayesian Algorithm for Targeted Compound Screening in Forensic Toxicology

Analytical Chemistry
Michael WoldegebrielGabriel Vivó-Truyols

Abstract

As part of forensic toxicological investigation of cases involving unexpected death of an individual, targeted or untargeted xenobiotic screening of post-mortem samples is normally conducted. To this end, liquid chromatography (LC) coupled to high-resolution mass spectrometry (MS) is typically employed. For data analysis, almost all commonly applied algorithms are threshold-based (frequentist). These algorithms examine the value of a certain measurement (e.g., peak height) to decide whether a certain xenobiotic of interest (XOI) is present/absent, yielding a binary output. Frequentist methods pose a problem when several sources of information [e.g., shape of the chromatographic peak, isotopic distribution, estimated mass-to-charge ratio (m/z), adduct, etc.] need to be combined, requiring the approach to make arbitrary decisions at substep levels of data analysis. We hereby introduce a novel Bayesian probabilistic algorithm for toxicological screening. The method tackles the problem with a different strategy. It is not aimed at reaching a final conclusion regarding the presence of the XOI, but it estimates its probability. The algorithm effectively and efficiently combines all possible pieces of evidence from the chromatogram an...Continue Reading

References

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Sep 4, 2012·Clinics in Laboratory Medicine·John F Wyman
Jun 1, 2013·Journal of Mass Spectrometry : JMS·Anneli KruveIvo Leito
Jun 23, 2015·Analytical Chemistry·Michael Woldegebriel, Gabriel Vivó-Truyols

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Citations

Sep 2, 2016·Analytical Chemistry·Michael Woldegebriel, Gabriel Vivó-Truyols
Apr 4, 2017·Electrophoresis·Michael WoldegebrielGabriel Vivó-Truyols
Nov 28, 2020·Journal of Analytical Toxicology·Sarah M R Wille, Simon Elliott
Jan 24, 2021·Journal of Chromatography. a·Alexander KensertDeirdre Cabooter

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