Open AccessTrends in artificial intelligence, machine learning, and chemometrics applied to chemical data
Author(s) -
Houhou Rola,
Bocklitz Thomas
Publication year - 2021
Publication title -
analytical science advances
Language(s) - English
Resource type - Journals
ISSN - 2628-5452
DOI - 10.1002/ansa.202000162
Subject(s) - chemometrics , computer science , artificial intelligence , preprocessor , data pre processing , machine learning , sample (material) , pattern recognition (psychology) , data mining , chemistry , chromatography
Artificial intelligence‐based methods such as chemometrics, machine learning, and deep learning are promising tools that lead to a clearer and better understanding of data. Only with these tools, data can be used to its full extent, and the gained knowledge on processes, interactions, and characteristics of the sample is maximized. Therefore, scientists are developing data science tools mentioned above to automatically and accurately extract information from data and increase the application possibilities of the respective data in various fields. Accordingly, AI‐based techniques were utilized for chemical data since the 1970s and this review paper focuses on the recent trends of chemometrics, machine learning, and deep learning for chemical and spectroscopic data in 2020. In this regard, inverse modeling, preprocessing methods, and data modeling applied to spectra and image data for various measurement techniques are discussed.