IT Solutions
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.
Digital Edition
ILM 49.5 July
July 2024
Chromatography Articles - Understanding PFAS: Analysis and Implications Mass Spectrometry & Spectroscopy Articles - MS detection of Alzheimer’s blood-based biomarkers LIMS - Essent...
View all digital editions
Events
Jul 28 2024 San Diego, CA USA
Jul 30 2024 Jakarta, Indonesia
Jul 31 2024 Chengdu, China
ACS National Meeting - Fall 2024
Aug 18 2024 Denver, CO, USA
Aug 25 2024 Copenhagen, Denmark