中南大学中药现代化研究探究 中心.pptVIP

Chemometrics and Multivariate Resolution and its Application in analysis of TCM 中南大学中药现代化研究中心 梁逸曾 Chemometrics Chemometrics is a new chemical discipline that uses the theory and methods from mathematics, statistics, computer science and other related disciplines to optimize the procedure of chemical measurement, and to extract chemical information as much as possible from chemical data. Chemometrics could be defined as a discipline of fundamental theory and methodology of chemical measuring. 化学计量学运用数学、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获取有用的化学信息，可以说是一门化学量测的基础理论与方法学。 Brief History of Chemometrics Svante Wold used it firstly for applying scientific project in 1970 in Sweden; Wold and Kowalski founded the International Chemometric Society in 1974; Analytical Chemistry published special review on “Chemometrics” every two year since 1978; Two special chemometric international journals named “J.Chemom.” and “ChemLab” appeared in 1987 from both American and Europe. Contents in chemometrics Chemometrics consists of fundamental and methodology of chemical measurements. Necessary fundamental knowledge of statistics and linear algebra Vector and Matrix Is Mathematics really useful for chemists? Data exploding; Extract chemical information from the data; Revolution of Information technique; Progress in Computer ability; Vector in analytical chemistry All the spectra, chromatograms and etc. can be numerated into a group of numbers, which is called a vector in mathematics. Hyphenated Instruments, such as HPLC-DAD, GC-MS, GC-IR, HPLC-MS Two-way data containing both chromatography and spectra; Data matrix with more than 10 Megabytes; Data base of lots of chemical standards The mixture spectrum of two different chemical compounds a and b according to the Lambert-Beer law Geometric sense of vector addition Geometric sense of vector subtraction Direction and length of vector The direction of a vector is decided by all its elements, since the differen