Chemometrics for Environmental Analysis

Dear Colleagues,

Analytical chemistry for the environment is a major social issue, for the study of ecosystems or for the analysis of population exposure to micro-pollutants. The specificity of this section of analytical chemistry comes from the varied matrices that are encountered (e.g., animal, plant, soil, humus, water, ocean, sediment, air) and analytes that come from varied chemical families, with variable physicochemical properties. The result is the development of methods in all fields of analytical chemistry: spectrometry (e.g., UV, fluorescence, IR), chromatography (e.g., HPLC, U-HPLC, GC, 2D-LC and GC) and hyphenated techniques using high-resolution mass spectrometry (HRMS), ultra-high-resolution mass spectrometry with Fourier-transform ion cyclotron resonance mass spectrometry (FTICR-MS) and NMR.

The fundamental aspects are essential to these new developments, to allow innovations—particularly in 2D LC or GC. Method validation is also a challenge for these matrices and analytes. The emergence of new types of contaminants, including pharmaceuticals, personal care products, industrial chemicals, cleaning detergents, steroid hormones or micro and nano plastics, arises in combination with new developments, from sample preparation to signal processing.

Chemometrics occupies an important place in analytical chemistry for the environment, to process the sum of data generated by various detection modes. It takes an important place to identify unconventional analytes, or in the study of dissolved organic matter, its evolution or its structure. Chemometrics developments are major in all these areas to identify the key structural or analytical parameters of the environmental analyte.

The objective of this Special Issue is to present the advances in environmental analytical chemistry in all analytical fields that use chemometrics, to propose new strategies that meet regulatory requirements or emerging contaminants, or to search for new active principles for industry which are derived from the environment.

All applications in the fields of environmental analysis will be welcome, as will the fundamental aspects, whether for method development or validation. The objective is to cover all the matrices encountered in the environment and to present a wide range of advances that have recently been obtained in sample preparation, fractionation, LC, GC and mass spectrometry (particularly HRMS). For each of these developments, we are particularly interested in how data processing is integrated into the method: for statistical processing, or upstream (integrating a QbD approach), or in classification, signal processing or structural study. All aspects of chemometrics applied to environmental matrices are welcome, including cluster analysis, principal component analysis, partial least squares, PLS discriminant analysis (PLS-DA), and classification by artificial neural networks.

We welcome the submission of research manuscripts, short communications, and reviews for consideration for publication in this Special Issue of Molecules.

Dr. Jean-Christophe Garrigues
Dr. Florence Benoit-Marquié
Guest Editors

Manuscript Submission Information

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