Next Article in Journal
Development, Optimization and Applications of Thin Film Solid Phase Microextraction (TF-SPME) Devices for Thermal Desorption: A Comprehensive Review
Next Article in Special Issue
Comparison of Pre-Processing and Variable Selection Strategies in Group-Based GC×GC-TOFMS Analysis
Previous Article in Journal
To Develop the Method for UHPLC-HRMS to Determine the Antibacterial Potential of a Central American Medicinal Plant
Previous Article in Special Issue
Highly Informative Fingerprinting of Extra-Virgin Olive Oil Volatiles: The Role of High Concentration-Capacity Sampling in Combination with Comprehensive Two-Dimensional Gas Chromatography
Open AccessFeature PaperArticle

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

1
Computer Science & Engineering Department, University of Nebraska, Lincoln, NE 68588-0115, USA
2
GC Image, LLC, Lincoln, NE 68505-7403, USA
3
Dipartimento di Scienza e Tecnologia del Farmaco, Università degli Studi di Torino, 10125 Turin, Italy
*
Author to whom correspondence should be addressed.
Separations 2019, 6(3), 38; https://doi.org/10.3390/separations6030038
Received: 17 May 2019 / Revised: 2 July 2019 / Accepted: 23 July 2019 / Published: 2 August 2019
(This article belongs to the Special Issue Chromatography and Chemometrics)
This case study describes data analysis of a chromatogram distributed for the 2019 GC×GC Data Challenge for the Tenth Multidimensional Chromatography Workshop (Liege, Belgium). The chromatogram resulted from chemical analysis of a terpene-standards sample by comprehensive two-dimensional chromatography with mass spectrometry (GC×GC-MS). First, several aspects of the data quality are assessed, including detector saturation and oscillation, and operations to prepare the data for analyte detection and identification are described, including phase roll for modulation-cycle alignment and baseline correction to account for the non-zero detector baseline. Then, the case study presents operations for analyte detection with filtering, a new method to flag false detections, interactive review to confirm detected peaks, and ion-peaks detection to reveal peaks that are obscured by noise or coelution. Finally, the case study describes analyte identification including mass-spectral library search with a new method for optimizing spectra extraction, retention-index calibration from preliminary identifications, and expression-based identification checks. Processing of the first 40 min of data detected 144 analytes, 21 of which have at least one percent response, plus an additional 20 trace and/or coeluted analytes. View Full-Text
Keywords: comprehensive two-dimensional gas chromatography (GC×GC); chemometrics; cheminformatics comprehensive two-dimensional gas chromatography (GC×GC); chemometrics; cheminformatics
Show Figures

Figure 1

MDPI and ACS Style

Reichenbach, S.E.; Tao, Q.; Cordero, C.; Bicchi, C. A Data-Challenge Case Study of Analyte Detection and Identification with Comprehensive Two-Dimensional Gas Chromatography with Mass Spectrometry (GC×GC-MS). Separations 2019, 6, 38.

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

1
Back to TopTop