Title: An Introduction to Chemometrics and Cheminformatics
Abstract: Chemometrics and cheminformatics share many similarities and are often used interchangeably. Both essentially deals with the application of multivariate analysis methods to analyze chemical information where the former (chemometrics) was firstly introduced to handle spectroscopic data of industrial chemicals in terms of quality assurance and quality control while the latter (cheminformatics) primarily involves the use of information technology in the collection and storage of chemical information as well as the analysis and interpretation of such chemical data. This chapter takes a brief overview of these two highly related fields along with related fields such as quantitative structure–activity relationship (QSAR) that has great potential in affording data-driven insights to support the decision-making process of industrial chemicals and bioactive compounds with therapeutic potential. Herein, an overview of the fields is provided along with practical advices on the adoption of this exciting technology for various facets of chemistry research.
Publication Year: 2021
Publication Date: 2021-10-13
Language: en
Type: other
Indexed In: ['crossref']
Access and Citation
Cited By Count: 1
AI Researcher Chatbot
Get quick answers to your questions about the article from our AI researcher chatbot