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A Data-Challenge Case Study of Analyte Detection and Identification with Comprehensive Two-Dimensional Gas Chromatography with Mass Spectrometry (GC×GC-MS)
Open AccessCommunication

Comparison of Pre-Processing and Variable Selection Strategies in Group-Based GC×GC-TOFMS Analysis

Chemical Sciences Division, National Institute of Standards and Technology, Gaithersburg, MD 20899, USA
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Separations 2019, 6(3), 41; https://doi.org/10.3390/separations6030041
Received: 31 May 2019 / Revised: 17 July 2019 / Accepted: 22 July 2019 / Published: 21 August 2019
(This article belongs to the Special Issue Chromatography and Chemometrics)
Chemometric analysis of comprehensive two-dimensional chromatography coupled to time-of-flight mass spectrometry (GC×GC-TOFMS) data has been reported with various workflows, yet little effort has been devoted to evaluating the impacts of workflow variation on study conclusions. The report presented herein aims to investigate the effects of different pre-processing and variable selection strategies on the scores’ plot outputs from GC×GC-TOFMS data acquired from lavender and tea tree essential oils. Our results suggest that pre-processing, such as applying log transformation to the data set, can result in significant differentiation of sample clustering when compared to only mean centering. Additionally, exploring differences between analysis of variance, Fisher-ratio, and partial least squares-discriminant analysis feature selection resulted in little variation in scores plots. This work highlights the effects different chemometric workflows can have on results to help facilitate harmonization efforts. View Full-Text
Keywords: GC×GC; chemometrics; principal component analysis GC×GC; chemometrics; principal component analysis
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Piotrowski, P.; Place, B. Comparison of Pre-Processing and Variable Selection Strategies in Group-Based GC×GC-TOFMS Analysis. Separations 2019, 6, 41.

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