Title: A principal components algorithm for spectra normalisation

Authors: Rocco Romano; Fausto Acernese; Rosangela Canonico; Gerardo Giordano; Fabrizio Barone

Addresses: Department of Pharmacy, Università degli Studi di Salerno, Via Giovanni Paolo II, 128, I-84084 Fisciano (SA), Italy ' Department of Pharmacy, Università degli Studi di Salerno, Via Giovanni Paolo II, 128, I-84084 Fisciano (SA), Italy ' Dipartimento di Medicina e Chirurgia, Università degli Studi di Salerno, Via Salvator Allende, I-84081 Baronissi (Salerno), Italy ' Department of Pharmacy, Università degli Studi di Salerno, Via Giovanni Paolo II, 128, I-84084 Fisciano (SA), Italy ' Dipartimento di Medicina e Chirurgia, Università degli Studi di Salerno, Via Salvator Allende, I-84081 Baronissi (Salerno), Italy

Abstract: There is an increasing use of spectroscopic techniques, such as high-resolution NMR spectroscopy, to examine variations in cell metabolism and/or structure in response to numerous physical, chemical, and biological agents. In these types of studies, in order to obtain relative quantitative information, a comparison between signal intensities of control samples and treated or exposed ones is often conducted. A possible strategy is to estimate, by an opportune algorithm, a normalisation constant which takes into consideration all cell metabolites in the sample. In this paper, a new normalisation algorithm based on Principal Component Analysis (PCA) is presented. PRICONA (PRIncipal COmponent Normalisation Algorithm) is advantageous in normalising simultaneously great data sets of spectra, in individuating signals that could have been affected by the agent, and in allowing to measure their quantitative variation. The algorithm was tested by Monte Carlo simulations as well as experimentally.

Keywords: normalisation algorithm; PCA; principal component analysis; spectroscopy; cell NMR; spectra normalisation; NMR spectroscopy; biomedical engineering; Monte Carlo simulation; nuclear magnetic resonance.

DOI: 10.1504/IJBET.2013.058537

International Journal of Biomedical Engineering and Technology, 2013 Vol.13 No.4, pp.357 - 369

Received: 03 Dec 2012
Accepted: 28 Sep 2013
Published online: 27 Sep 2014 *

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