Spectral, Chemical Analysis Informatics System

Version 7.8 of Bio-Rad Laboratories, Inc.’s KnowItAll Informatics System (Windows Client) can directly import chemometric models built with Infometrix' Pirouette software. These models can be used to make property predictions based on spectral, chromatographic, or other profile data. Following a Principal Component Analysis (PCA), a newly offered Database Projection Analysis is performed by projecting a reference database, such as a suite of metabolite profiles or a Sadtler spectral database, into the space of the PCA results. The unclassified samples can then be easily matched to known materials, facilitating the identification of relevant features or markers in the original data. Database Projection Analysis has broad application in the field of chemometrics, including the direct identification of metabolites in metabolomics research.