A guide to good practice in chemometric methods for vibrational spectroscopy, electrochemistry, and hyphenated mass spectrometry

• Published in: TrAC, Trends in analytical chemistry (Regular ed.) Trends in analytical chemistry (Regular ed.), 2021-02, Vol.135, p.116157, Article 116157
• Main Authors: Peris-Díaz, Manuel David, Krężel, Artur
• Format: Article
• Language: English
• Subjects: Chemometrics; Design of experiments; Electrochemistry; Exploratory analysis; Mass spectrometry; Predictive modelling; Signal processing; Validation; Vibrational spectroscopy
• ISSN: 0165-9936; 1879-3142
• DOI: 10.1016/j.trac.2020.116157

Chemometric methods are powerful tools used in analytical sciences and beyond. Their application is continuously increasing due in part to the technological advances that allow exploration of new issues. This review presents the most common chemometric tools utilized in the most recent research articles (2018 to now), which emerge at the interface between several disciplines and instrumental techniques such as vibrational spectroscopy, electrochemistry, and hyphenated mass spectrometry techniques. The review is divided into several sections: statistical design of experiments, signal pre-processing, exploratory data analysis, predictive modelling of the data, and statistical validation. In each section, we review the main mathematical models, then we examine the trends observed in the research articles, and finally discuss the potential pitfalls to avoid during the application of the methods. We believe that bringing together the main mathematical models with the possible experimental challenges will be of great use for non-experts chemometricians. [Display omitted] •Recent chemometric trends in spectroscopies, electrochemistry and hyphenated MS.•PLS-DA and PLS are the most frequent techniques for hyphenated MS and regression.•Validation by test set is more common for electrochemical methods.•Resampling algorithms are commonly used for hyphenated MS.