Advanced Chemometric and Data Handling Tools for GC×GC-TOF-MS

Implementation of quality controls is essential to prevent batch effects in breathomics data and allow for cross-study comparisons

(2020) Georgios Stavropoulos et al.   Journal of Breath Research

Development of Gas Chromatographic Pattern Recognition and Classification Tools for Compliance and Forensic Analyses of Fuels: A Review

(2020) Paige E. Sudol et al.   ANALYTICA CHIMICA ACTA

In-Depth Cannabis Multiclass Metabolite Profiling Using Sorptive Extraction and Multidimensional Gas Chromatography with Low- and High-Resolution Mass Spectrometry

(2020) Flavio A. Franchina et al.   ANALYTICAL CHEMISTRY

Automating and Extending Comprehensive Two-Dimensional Gas Chromatography Data Processing by Interfacing Open-Source and Commercial Software

(2020) Michael J. Wilde et al.   ANALYTICAL CHEMISTRY

Multimodal combination of GC × GC-HRTOFMS and SIFT-MS for asthma phenotyping using exhaled breath

(2020) Pierre-Hugues Stefanuto et al.   Scientific Reports

Benchmarking machine learning methods for comprehensive chemical fingerprinting and pattern recognition

(2019) Stephen E. Reichenbach et al.   JOURNAL OF CHROMATOGRAPHY A

Exhaled Volatile Organic Compounds are Able to Discriminate between Neutrophilic and Eosinophilic Asthma

(2019) Florence N Schleich et al.   AMERICAN JOURNAL OF RESPIRATORY AND CRITICAL CARE MEDICINE

Untargeted Serum Metabolic Profiling by Comprehensive Two-Dimensional Gas Chromatography–High-Resolution Time-of-Flight Mass Spectrometry

(2019) Nicolas Di Giovanni et al.   JOURNAL OF PROTEOME RESEARCH

Gas chromatography in combination with fast high-resolution time-of-flight mass spectrometry: Technical overview and perspectives for data visualization

(2019) Thomas M. Gröger et al.   TRAC-TRENDS IN ANALYTICAL CHEMISTRY

SPME-GC×GC-TOF MS fingerprint of virally-infected cell culture: Sample preparation optimization and data processing evaluation

(2018) Giorgia Purcaro et al.   ANALYTICA CHIMICA ACTA

Enhancing the chemical selectivity in discovery-based analysis with tandem ionization time-of-flight mass spectrometry detection for comprehensive two-dimensional gas chromatography

(2018) Chris E. Freye et al.   JOURNAL OF CHROMATOGRAPHY A

A simple, fast, and accurate thermodynamic-based approach for transfer and prediction of gas chromatography retention times between columns and instruments Part I: Estimation of reference column geometry and thermodynamic parameters

(2018) Siyuan Hou et al.   JOURNAL OF SEPARATION SCIENCE

Recent advances in modulator technology for comprehensive two dimensional gas chromatography

(2018) H. Daniel Bahaghighat et al.   TRAC-TRENDS IN ANALYTICAL CHEMISTRY

Characterization of odorant patterns by comprehensive two-dimensional gas chromatography: A challenge in omic studies

(2018) Chiara Cordero et al.   TRAC-TRENDS IN ANALYTICAL CHEMISTRY

Volatile molecules from bronchoalveolar lavage fluid can ‘rule-in’ Pseudomonas aeruginosa and ‘rule-out’ Staphylococcus aureus infections in cystic fibrosis patients

(2018) Mavra Nasir et al.   Scientific Reports

Compositional elucidation of heavy petroleum base oil by GC×GC-EI/PI/CI/FI-TOFMS

(2018) Anupam Giri et al.   JOURNAL OF MASS SPECTROMETRY

Advances in the application of comprehensive two-dimensional gas chromatography in metabolomics

(2018) Emily A. Higgins Keppler et al.   TRAC-TRENDS IN ANALYTICAL CHEMISTRY

Advanced method optimization for volatile aroma profiling of beer using two-dimensional gas chromatography time-of-flight mass spectrometry

(2017) Pierre-Hugues Stefanuto et al.   JOURNAL OF CHROMATOGRAPHY A

Unsupervised random forest: a tutorial with case studies

(2016) Nelson Lee Afanador et al.   JOURNAL OF CHEMOMETRICS

Chemical characterization of the acid alteration of diesel fuel: Non-targeted analysis by two-dimensional gas chromatography coupled with time-of-flight mass spectrometry with tile-based Fisher ratio and combinatorial threshold determination

(2016) Brendon A. Parsons et al.   JOURNAL OF CHROMATOGRAPHY A

Validation of chemometric models – A tutorial

(2015) Frank Westad et al.   ANALYTICA CHIMICA ACTA

A tutorial review: Metabolomics and partial least squares-discriminant analysis – a marriage of convenience or a shotgun wedding

(2015) Piotr S. Gromski et al.   ANALYTICA CHIMICA ACTA

Thermodynamic-based retention time predictions of endogenous steroids in comprehensive two-dimensional gas chromatography

(2015) Aline C. A. Silva et al.   ANALYTICAL AND BIOANALYTICAL CHEMISTRY

GC × GC–TOFMS and supervised multivariate approaches to study human cadaveric decomposition olfactive signatures

(2015) Pierre-Hugues Stefanuto et al.   ANALYTICAL AND BIOANALYTICAL CHEMISTRY

Tile-Based Fisher Ratio Analysis of Comprehensive Two-Dimensional Gas Chromatography Time-of-Flight Mass Spectrometry (GC × GC–TOFMS) Data Using a Null Distribution Approach

(2015) Brendon A. Parsons et al.   ANALYTICAL CHEMISTRY

Exploring new dimensions in cadaveric decomposition odour analysis

(2015) P.-H. Stefanuto et al.   Analytical Methods

Detection of decomposition volatile organic compounds in soil following removal of remains from a surface deposition site

(2015) Katelynn A. Perrault et al.   Forensic Science Medicine and Pathology

Comparison of the variable importance in projection (VIP) and of the selectivity ratio (SR) methods for variable selection and interpretation

(2015) Mireia Farrés et al.   JOURNAL OF CHEMOMETRICS

Improving the quality of biomarker candidates in untargeted metabolomics via peak table-based alignment of comprehensive two-dimensional gas chromatography–mass spectrometry data

(2015) Heather D. Bean et al.   JOURNAL OF CHROMATOGRAPHY A

Chemometrics and qualitative analysis have a vibrant relationship

(2015) Ewa Szymańska et al.   TRAC-TRENDS IN ANALYTICAL CHEMISTRY

Interpretation of variable importance in Partial Least Squares with Significance Multivariate Correlation (sMC)

(2014) Thanh N. Tran et al.   CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS

Rapid determination of thermodynamic parameters from one-dimensional programmed-temperature gas chromatography for use in retention time prediction in comprehensive multidimensional chromatography

(2013) Teague M. McGinitie et al.   JOURNAL OF CHROMATOGRAPHY A

Breaking with trends in pre-processing?

(2013) Jasper Engel et al.   TRAC-TRENDS IN ANALYTICAL CHEMISTRY

Interpretation of comprehensive two-dimensional gas chromatography data using advanced chemometrics

(2013) Zhongda Zeng et al.   TRAC-TRENDS IN ANALYTICAL CHEMISTRY

Characterization of Volatile Organic Compounds from Human Analogue Decomposition Using Thermal Desorption Coupled to Comprehensive Two-Dimensional Gas Chromatography–Time-of-Flight Mass Spectrometry

(2012) Sonja Stadler et al.   ANALYTICAL CHEMISTRY

Correlation based dynamic time warping of multivariate time series

(2012) Zoltán Bankó et al.   EXPERT SYSTEMS WITH APPLICATIONS

Prediction of retention times in comprehensive two-dimensional gas chromatography using thermodynamic models

(2012) Teague M. McGinitie et al.   JOURNAL OF CHROMATOGRAPHY A

Review of chemometric analysis techniques for comprehensive two dimensional separations data

(2012) Karisa M. Pierce et al.   JOURNAL OF CHROMATOGRAPHY A

The importance of experimental design and QC samples in large-scale and MS-driven untargeted metabolomic studies of humans

(2012) Warwick B Dunn et al.   Bioanalysis

Data Analysis Tool for Comprehensive Two-Dimensional Gas Chromatography/Time-of-Flight Mass Spectrometry

(2011) Sandra Castillo et al.   ANALYTICAL CHEMISTRY

An assessment of the effectiveness of a random forest classifier for land-cover classification

(2011) V.F. Rodriguez-Galiano et al.   ISPRS JOURNAL OF PHOTOGRAMMETRY AND REMOTE SENSING

Informatics for cross-sample analysis with comprehensive two-dimensional gas chromatography and high-resolution mass spectrometry (GCxGC–HRMS)

(2010) Stephen E. Reichenbach et al.   TALANTA

Using computer modeling to predict and optimize separations for comprehensive two-dimensional gas chromatography

(2007) Frank L. Dorman et al.   JOURNAL OF CHROMATOGRAPHY A