Analysis of Chemical Data by Computer Modeling

Abstract

The rapidly increasing power and availability of small computers have made sophisticated numerical analysis of data a routine feature of modem chemistry. Analytical computations that would have been too time consuming on a mainframe computer of 20 years ago have become commonplace on the laboratory microcomputers of today. On the other hand, some mainframe computer centers promise to offer “low-end supercomputing” by the early 1990s. This capability should further broaden the scope of feasible data analysis methods. Highly integrated measurementkomputation systems are evolving concurrently with the ongoing revolution in computing technology partly because many instrumental measurements require mathematical treatment of raw data to make it more intelligible to the chemist. Data analysis packages are integral components of many modem commercial instruments used in chemistry. Mathematical operations may include transforming raw data into a more desirable form, removing unwanted instrumental background features, or extracting values of one or more physical or chemical parameters from the data.