Multivariate Analysis of Hit Lists from Spectral Searches
May 05 2006
Author: Gregory M. Banik, Ph.D. and Marie Scandone, Bio-Rad Laboratories, Inc. on behalf of Unassigned Independent Article
Principal Component Analysis (PCA) is a well-established technique in chemometrics for performing multivariate analyses on spectral and chromatographic data to simplify and clarify the massive amount of data that can result from a typical experiment. The application of this technique has covered many fields such as the evaluation of quality control spectra or characterising control versus treated samples in a metabolomics experiment. However, the use of PCA to analyse and visualise spectral hit lists generated from searching one or more reference databases is not well known. This technical note describes an example of the successful use of PCA to analyse a query and the hit list resulting from an IR spectral search.
Lab Asia 30.2 - April 2023
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