化学计量学基础 节选

《化学计量学基础》内容简介：化学计量学在化学量测中的采样理论与实验设计、化学数据处理、分析信号解析与分辨、化学分类决策与预报等方面，解决了大量传统的化学研究方法难以解决的复杂问题，显示了其强大的生命力，已受到化学尤其是分析化学工作者的极大关注。

化学计量学基础 相关资料

插图：More recently, a new discipline named chemoinformatics has newly developed. The markof appearance of this discipline is the publication of several books after 2000 [1-28-1-31].There are also several different definitions for this discipline. Here we just list three famousones as follows.The first one was given by F. K. Brown[1-32], that is, "The use of information technologyand management has become a critical part of the drug discovery process. Chemoirfformatics isthe mixing of information resources to transform data into information and information intoknowledge, for the intended purpose of making decisions faster in the arena of drug leadidentification and optimization. " G. Paris [1-33] also gave a definition, that "chemoinformaticsis a generic term that encompasses the design, creation, organization, management, retrieval,analysis, dissemination, visualization and use of chemical information. " The last one defined byGasteiger was a much more broad definition. It defines that "chemoirdormatics, the application ofinformafics methods to the solution of chemical problems. "[1-32] From this definition, one can seethat this definition wants to encompass everything working with computer for chemistry in it. In fact,from a point of historical view, one can see chemometrics and chemoinformatics have some differencesbetween them （see Fig. 1.4）. In one word, chemometrics was mainly from the developing requirementfrom analytical chemistry, while chemoinformatics was mainly developed in order to meet the demandfrom physical chemistry and drug industry. Of course, there is much overlapping between the two sub-disdplines. It is also possible that the two chemical sub-disdplines could maybe merge togethersomeday in the future, since their targets are all to find some way to solve the chemical problems withthe help of mathematics, statistics and computer sdence.

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