Dataset Information

Peak detection and random forests classification software for gas chromatography/differential mobility spectrometry (GC/DMS) data.

ABSTRACT: Gas Chromatography/Differential Mobility Spectrometry (GC/DMS) is an effective tool to discern volatile chemicals. The process of correlating GC/DMS data outputs to chemical identities requires time and effort from trained chemists due to lack of commercially available software and the lack of appropriate libraries. This paper describes the coupling of computer vision techniques to develop models for peak detection and can align chemical signatures across datasets. The result is an automatically generated peak table that provides integrated peak areas for the inputted samples. The software was tested against a simulated dataset, whereby the number of detected features highly correlated to the number of actual features (r2 = 0.95). This software has also been developed to include random forests, a discriminant analysis technique that generates prediction models for application to unknown samples with different chemical signatures. In an example dataset described herein, the model achieves 3% classification error with 12 trees and 0% classification error with 48 trees. The number of trees can be optimized based on the computational resources available. We expect the public release of this software can provide other GC/DMS researchers with a tool for automated featured extraction and discriminant analysis capabilities.

SUBMITTER: Yeap D

PROVIDER: S-EPMC7428162 | biostudies-literature | 2020 Aug

REPOSITORIES: biostudies-literature

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Peak detection and random forests classification software for gas chromatography/differential mobility spectrometry (GC/DMS) data.

Yeap Danny D McCartney Mitchell M MM Rajapakse Maneeshin Y MY Fung Alexander G AG Kenyon Nicholas J NJ Davis Cristina E CE

Chemometrics and intelligent laboratory systems : an international journal sponsored by the Chemometrics Society 20200615

Gas Chromatography/Differential Mobility Spectrometry (GC/DMS) is an effective tool to discern volatile chemicals. The process of correlating GC/DMS data outputs to chemical identities requires time and effort from trained chemists due to lack of commercially available software and the lack of appropriate libraries. This paper describes the coupling of computer vision techniques to develop models for peak detection and can align chemical signatures across datasets. The result is an automatically ...[more]

PMID: 32801407

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Project description:BackgroundComprehensive two-dimensional gas chromatography coupled with mass spectrometry (GC × GC-MS) is a powerful technique which has gained increasing attention over the last two decades. The GC × GC-MS provides much increased separation capacity, chemical selectivity and sensitivity for complex sample analysis and brings more accurate information about compound retention times and mass spectra. Despite these advantages, the retention times of the resolved peaks on the two-dimensional gas chromatographic columns are always shifted due to experimental variations, introducing difficulty in the data processing for metabolomics analysis. Therefore, the retention time variation must be adjusted in order to compare multiple metabolic profiles obtained from different conditions.ResultsWe developed novel peak alignment algorithms for both homogeneous (acquired under the identical experimental conditions) and heterogeneous (acquired under the different experimental conditions) GC × GC-MS data using modified Smith-Waterman local alignment algorithms along with mass spectral similarity. Compared with literature reported algorithms, the proposed algorithms eliminated the detection of landmark peaks and the usage of retention time transformation. Furthermore, an automated peak alignment software package was established by implementing a likelihood function for optimal peak alignment.ConclusionsThe proposed Smith-Waterman local alignment-based algorithms are capable of aligning both the homogeneous and heterogeneous data of multiple GC × GC-MS experiments without the transformation of retention times and the selection of landmark peaks. An optimal version of the SW-based algorithms was also established based on the associated likelihood function for the automatic peak alignment. The proposed alignment algorithms outperform the literature reported alignment method by analyzing the experiment data of a mixture of compound standards and a metabolite extract of mouse plasma with spiked-in compound standards.

Dataset Information

Peak detection and random forests classification software for gas chromatography/differential mobility spectrometry (GC/DMS) data.

Publications

Peak detection and random forests classification software for gas chromatography/differential mobility spectrometry (GC/DMS) data.

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