Abstract
In this review, we present the applications of chemometric techniques for green and sustainable chemistry. The techniques, such as cluster analysis, principal component analysis, artificial neural networks, and multivariate ranking techniques, are applied for dealing with missing data, grouping or classification purposes, selection of green material, or processes. The areas of application are mainly finding sustainable solutions in terms of solvents, reagents, processes, or conditions of processes. Another important area is filling the data gaps in datasets to more fully characterize sustainable options. It is significant as many experiments are avoided, and the results are obtained with good approximation. Multivariate statistics are tools that support the application of quantitative structure–property relationships, a widely applied technique in green chemistry.
Highlights
The term “chemometrics” was coined by the Swedish scientist Svante Wold in early 1970s while submitting a grant proposal for the application of statistical methods to chemical data [1]
The discipline of chemometrics originated from chemistry, where one of the first applications focused on improving the quantitative performance of analytical instruments, such as NIR
Octanol–air or octanol–water partition coefficients may be applied as the predictors of the partitioning of semivolatile organic chemicals to aerosols or a chemical compound to dissolve in fats, oils, lipids, and nonpolar solvents, respectively
Summary
The term “chemometrics” was coined by the Swedish scientist Svante Wold in early 1970s while submitting a grant proposal for the application of statistical methods to chemical data [1]. It appeared as the word “kemometri,” a combination of the forms “kemo-” for chemistry and “-metri” for measure [2]. Chemometrics was defined as a “science of relating measurements made on a chemical system or process to the state of the system via application of mathematical or statistical methods.”. The numerous domains that are covered by chemometrics are presented by Santos et al on a bibliometric map generated using more repeated words in the authors’ search for the period 2014–2018 performed in the Science Citation
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