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化学计量学(Chemometrics)在我国发展已有20多年的历史,是一门化学与统计学、数学、计算机科学交叉所产生的新兴的化学学科分支。它运用数学、统计学、计算机科学以及其他相关学科的理论与方法,优化化学量测过程,并从化学量测数据中最大限度地提取有用的化学信息。它与基于量子化学的计算化学(Computational Chemistry)的不同之点只在于化学计量学是以化学量测量为其基点,实质上是化学量测的基础理论与方法学。
Chemometrics has been developed in our country for more than 20 years and is a branch of chemistry emerging from the intersection of chemistry with statistics, mathematics and computer science. It uses mathematical and statistical methods, computer science and other related disciplines to optimize the chemistry testing process and to extract the most useful chemical information from chemical measurements. It differs from Computational Chemistry based on quantum chemistry only in that stoichiometry is based on chemical measurements and is essentially the basic theory and methodology of chemical measurement.