Bayesian peak tracking: A novel probabilistic approach to match GCxGC chromatograms

• Published in: Analytica chimica acta Vol. 940; pp. 46 - 55
• Main Authors: Barcaru, Andrei, Derks, Eduard, Vivó-Truyols, Gabriel
• Format: Journal Article
• Language: English
• Published: Netherlands Elsevier B.V 12.10.2016
• Subjects: Bayesian statistics; Comprehensive two-dimensional gas chromatography-flame ionization detector; Diesel; Matching peak tables; Peak tracking; Matching peak tables; Peak tracking; Diesel; Comprehensive two-dimensional gas chromatography-flame ionization detector; Bayesian statistics
• ISSN: 0003-2670; 1873-4324; 1873-4324
• DOI: 10.1016/j.aca.2016.09.001

A novel peak tracking method based on Bayesian statistics is proposed. The method consists of assigning (i.e. tracking) peaks from two GCxGC-FID data sets of the same sample taken in different conditions. Opposed to traditional (i.e. deterministic) peak tracking algorithms, in which the assignment problem is solved with a unique solution, the proposed algorithm is probabilistic. In other words, we quantify the uncertainty of matching two peaks without excluding other possible candidates, ranking the possible peak assignments regarding their posterior probability. This represents a significant advantage over existing deterministic methods. Two algorithms are presented: the blind peak tracking algorithm (BPTA) and peak table matching algorithm (PTMA). PTMA method was able to assign correctly 78% of a selection of peaks in a GCxGC-FID chromatogram of a diesel sample and proved to be extremely fast. [Display omitted] •Bayesian probabilistic approach is used for the first time in peak tracking.•Probabilistic peak tracking is the most suitable method for GCxGC-FID data.•SimDist is used as a prior knowledge on peak moves.•The algorithm was applied in matching 140 peaks between two chromatograms.•73% of the peaks had maximum posterior in tracking.