Chemometrics and Related Fields in Python

Abstract

The Python programing language is becoming a promising tool for data analysis in various fields. However, little attention has been paid to using Python in the field of analytical chemistry, though recent advances in instrumental analysis require robust and reliable data analysis. In order to overcome the difficulty in accurate analysis, multivariate analysis, or chemometrics, has been widely applied to various kinds of data obtained by instrumental analysis. In the present work, the potential usefulness of Python for chemometrics and related fields in chemistry is reviewed. Many practical tools for chemometrics, e.g., principal component analysis (PCA), partial least squares (PLS), support vector machine (SVM), etc., are included in the scikit-learn machine learning (ML) library for Python. Other useful libraries such as pyMCR for multivariate curve resolution (MCR), 2Dpy for two-dimensional correlation spectroscopy (2D-COS), etc. can be obtained from GitHub. For these reasons, a computational environment for chemometrics is easily constructed in Python.