We present the methodology for correlation analysis of chemical bond operators (CACB) on ab initio wave functions. In CACB the wave function is analyzed in a hierarchy of quantities (charge, bond order, bondbond correlation), where each quantity is the expectation value of an operator related to the statistical covariance of the previous quantity. CACB does not require any preconceived notion o...

Databases for use with analytical chemistry instrumental techniques are surveyed, with attention to existing databases and collection efforts now underway, as well as needs for new data-bases. Collections of spectra for use in NMR, infrared spectroscopy, and mass spectroscopy are described. Using mass spectral databases as an example, a critique is presented of automated quality control procedu...

Chemists routinely create models of reaction systems to understand reaction mechanisms, kinetic properties, process yields under various operating conditions, or the impact of chemicals on man and the environment. As opposed to concise physical laws, these models are attempts to mimic the system by hypothesizing, extracting, and encoding system features (e.g. a potentially relevant reaction pat...