Today, computing is considered an essential and integral part of the biological, medical, and pharmaceutical sciences, so that most of today’s research owes its accuracy, speed, and accuracy to the use of computational science. Tomorrow’s world of biological and medical sciences is a much more accurate and fast-paced world, and this will mean significant growth in the use of computations in molecular simulation.
Chemometrics is a set of mathematical, statistical, and computer applications used to solve measurement problems in chemistry. This field has been imported to Iran for about 1 year and is almost a new field. Due to the novelty of this field, and the number of researchers interested in using Chemometrics methods in solving problems of chemistry, biochemistry, and biology has increased in recent decades. This branch has a variety of applications in optimizing analytical reactions and industrial processes, analysing and extracting information from chemical data.
In general, Chemometrics methods are divided into soft and hard groups. Hard modelling is based on mathematical relationships that quantify measurements. For example, in the study of a chemical kinetic system, data analysis is based on the kinetic model or reaction mechanism, which provides little information about all the reactions and concentrations in the solution under study.