Cheminformatics, the combination of chemical synthesis, biological screening & data mining approaches used to guide drug discovery and development. Cheminformatic tools that allow for the rational selection of designed compounds with drug like properties from an almost infinite number of synthetic possibilities, building smarter focused libraries for virtual and high throughput screening & the exploitation of previously obtained discovery data to guide, lead optimization efforts that are all important. Chemoinformatics is the mixing of those information resources to transform data into information and information into knowledge for the intended purpose of making better decisions faster in the area of drug/lead identification & optimization. This area covers especially expert systems, algorithm development, information processing, storing chemical information, data mining, machine learning, structured data mining, databases, optimization problems, statistical analysis, chemometrics & data analysis.

Chemometrics is the application of statistics to the analysis of chemical data (from organic, analytical or medicinal chemistry) and design of chemical experiments & simulations. Chemometrics is an approach to analytical chemistry based on the idea of indirect observation. Measurements related to the chemical composition of a substance are taken, and the value of a property of interest is inferred from them through some mathematical relation. Basically, chemometrics is a process. Measurements are made, data is collected, and information is obtained to periodically assess & acquire knowledge. This, in turn, has led to a new approach for solving methodical problems: (1) measure a phenomenon or process using chemical instrumentation that generates data inexpensively, (2) analyze the multivariate data, (3) iterate if necessary, (4) create & test the model, and (5) develop fundamental multivariate understanding of the process. Chemoinformatics is a subfield of chemometrics, which encompasses the analysis, visualization, and for use of chemical structural information as a surrogate variable evidently has this term been coined. Chemometrics techniques are applied to characterize and differentiate diverse microbial species & strains using Fourier transform infrared spectroscopy.