Next Article in Journal
Evaluating Relative Retention of Polar Stationary Phases in Hydrophilic Interaction Chromatography
Previous Article in Journal
Estimation of Solute-Stationary Phase and Solute-Mobile Phase Interactions in the Presence of Ionic Liquids
Previous Article in Special Issue
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
Author to whom correspondence should be addressed.
Separations 2019, 6(3), 41;
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
Show Figures

Figure 1

MDPI and ACS Style

Piotrowski, P.; Place, B. Comparison of Pre-Processing and Variable Selection Strategies in Group-Based GC×GC-TOFMS Analysis. Separations 2019, 6, 41.

Show more citation formats Show less citations formats
Note that from the first issue of 2016, MDPI journals use article numbers instead of page numbers. See further details here.

Article Access Map by Country/Region

Back to TopTop