Data chemistry

I think that such a book may become a little like a real organism, which is the non plus ultra of an extremely complex combination of biological and psychic reactions. What we need today in chemistry is not more ponderers, but more people capable of disentangling a complex web of information and of making connections between apparently unconnected ideas or data. Chemistry is the science of molecules, reagents, and products, but chemical research should —like all research - create not only chemical products but also ideas. Chemistry becomes innovative through the combination of products and ideas. 

Despite the broad definition of chemometrics, the most important part of it is the application of multivariate data analysis to chemistry-relevant data. Chemistry deals with compounds, their properties, and their transformations into other compounds. Major tasks of chemists are the analysis of complex mixtures, the synthesis of compounds with desired properties, and the construction and operation of chemical technological plants. However, chemical/physical systems of practical interest are often very complicated and cannot be described sufficiently by theory. Actually, a typical chemometrics approach is not based on first principles—that means scientific laws and mles of nature—but is data driven. Multivariate statistical data analysis is a powerful tool for analyzing and structuring data sets that have been obtained from such systems, and for making empirical mathematical models that are for instance capable to predict the values of important properties not directly measurable (Figure 1.1). 

Plastics and Chemical Industries Association. Chemical Fact Sheets, Physical data, chemistry, and production processes of numerous chemical compounds. 

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