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

Free to read

This article has been unlocked and is ready to read.


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.

Free to read

This article has been unlocked and is ready to read.


Digital Edition

Labmate UK & Ireland November 2021

November 2021

In This Edition Articles - Advancements in Freeze drying production and the impacts on scale, sustainability and compliance - Face-to-face events finally start up - But how will attendance f...

View all digital editions


Pharma Asia - NEW DATES

Dec 08 2021 Islamabad, Pakistan

LABWorld China 2021

Dec 16 2021 SNIEC Shanghai, China & online


Dec 22 2021 Beijing, China

Nepal Lab - NEW DATES

Jan 13 2022 Kathmandu, Nepal

View all events