On the road to automation: a comparative review on chemometric strategies for GC-MS data analysis

Agnieszka Smolinska, Samuele Pellacani, Michal Skawinski, Caterina Durante*

*Corresponding author for this work

Research output: Contribution to journal(Systematic) Review article peer-review

Abstract

It is widely proved in the literature the pivotal role of GC-MS technique in obtaining information across diverse research contexts. Given the great importance of GC-MS analysis and the undeniable role of chemometric techniques in signal processing, this review provides perspectives on the latest automatic procedures for performing peak detection, resolution, baseline, and time-shift correction. Herein, insights into the principles behind the most common chemometric methods in scientific literature, PARAFAC2 (PARAllel FACtor analysis 2) and MCR-ALS (Multivariate Curve Resolution - Alternating Least Squares), are provided, along with their respective strengths and limitations. In particular, regarding PARAFAC2, the PARADISe (PARAFAC2-based Deconvolution and Identification System) has been further described, while for MCR-ALS, the latest automated procedures have been explored. The aim of this review is to shed light on the evolving field of automatic GC-MS data analysis and to facilitate the advancement of this field.
Original languageEnglish
Article number118286
Number of pages16
JournalTrac-Trends in Analytical Chemistry
Volume190
DOIs
Publication statusPublished - 1 Sept 2025

Keywords

  • MCR-ALS
  • PARADISe
  • GC-MS
  • Chemometrics
  • Resolution
  • Compounds extraction
  • Automatic data pre-processing
  • MULTIVARIATE CURVE RESOLUTION
  • MASS-SPECTROMETRY DATA
  • GAS-CHROMATOGRAPHY
  • LEAST-SQUARES
  • COMPREHENSIVE ANALYSIS
  • COMPUTATIONAL TOOL
  • IDENTIFICATION
  • L.
  • DECONVOLUTION

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