chemical knowledge: New approaches in spectral data mining and search via
the successful consolidation of multi-technique spectral data
Gregory M. Banik1, Deborah Kernan2, Kevin Scully3, and Marie Scandone3. (1) Bio-Rad Laboratories, Informatics Division, 3316 Spring Garden Street, Philadelphia, PA 19104, firstname.lastname@example.org, (2) Bio-Rad Laboratories, Informatics Division, (3) Informatics Division, Bio-Rad Laboratories, Inc
has become standard practice in multiple applications, such as compound
verification or unknown sample identification, for scientists to run a
sample and, using spectral search software, compare it to commercial and/or
proprietary reference databases of spectra. The software mines the reference
data and calculates a score or hit quality index (HQI) to describe the
correlation or “closeness” of the match between the spectrum being
examined and the spectra of known compounds in reference databases.
paper describes a new approach to spectral searching which gives scientists
who analyze samples using multiple spectral techniques the ability to
simultaneously combine all spectral information available to yield a single
search result. In a series of case studies, we will demonstrate how this
approach enables the optimization of chemical similarity and maximizes
chemical knowledge in order to identify several unknown samples.