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

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. (C) 2020 The Author(s). Published by Elsevier B.V.

Automated summary

Chemometric methods are powerful tools used in analytical sciences, with applications that are continuously increasing. This review presents the most common chemometric tools and mathematical models used in recent research articles, highlighting trends and potential pitfalls for non-experts in the field. Bringing together mathematical models with experimental challenges can be highly beneficial for chemometricians.