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

Abstract Comprehensive two-dimensional gas chromatography coupled to mass spectrometry (GC×GC-MS) has become a mature technique. GC×GC-MS can now be used to conduct large scale studies, giving full access to its high-resolution power for targeted and mostly untargeted screening. The current challenges are now localized on the data management side, where powerful chemometric tools are required to unlock GC×GC-MS full potential. This manuscript reviews and discusses recent advances in the development of specific chemometrics for GC×GC-MS. It is designed as a guide to users who desire to establish robust and reproducible GC×GC-MS data processing workflows. Each of the critical steps of data preprocessing, feature selection, model building, and validation are described and considered in detail. Finally, some future perspectives on the development of the next generation of chemometric tools based on Artificial Intelligence, especially machine learning, are critically discussed.