Jan Schripsema1. 1. Grupo Metabolômica, Laboratório de Ciências Quimicas, Universidade Estadual do Norte Fluminense, Av. Alberto Lamego, 2000, Campos dos Goytacazes, RJ, 28013-602, Brazil. jan.schripsema@gmail.com.
Abstract
INTRODUCTION: In NMR based metabolomics there is a need for tools to easily compare spectra and to extract the maximum of information from the data. OBJECTIVES: The calculation of similarity and performing differential NMR spectroscopy provides important additional information for classification and validation in metabolomics experiments. METHODS: From 13 different vegetable oils samples were analysed by 1H and 13C NMR. The similarity between spectra was calculated and differential NMR spectroscopy was used to discover marker compounds. RESULTS: The similarity between the individual spectra was calculated for the spectra of all samples. The similarity was used to verify and improve the alignment. For vegetable oils which showed a high similarity, e.g. chia seed oil and linseed oil, differential NMR spectroscopy was used to discover marker compounds. CONCLUSIONS: The calculation of similarity is an important tool to reveal variability between samples and spectra and can be used to verify data sets and improve alignment or binning procedures. With differential spectroscopy marker compounds are easily discovered. The methods can be seen as an important addition to the routine procedures of metabolomics experiments.
INTRODUCTION: In NMR based metabolomics there is a need for tools to easily compare spectra and to extract the maximum of information from the data. OBJECTIVES: The calculation of similarity and performing differential NMR spectroscopy provides important additional information for classification and validation in metabolomics experiments. METHODS: From 13 different vegetable oils samples were analysed by 1H and 13C NMR. The similarity between spectra was calculated and differential NMR spectroscopy was used to discover marker compounds. RESULTS: The similarity between the individual spectra was calculated for the spectra of all samples. The similarity was used to verify and improve the alignment. For vegetable oils which showed a high similarity, e.g. chiaseed oil and linseed oil, differential NMR spectroscopy was used to discover marker compounds. CONCLUSIONS: The calculation of similarity is an important tool to reveal variability between samples and spectra and can be used to verify data sets and improve alignment or binning procedures. With differential spectroscopy marker compounds are easily discovered. The methods can be seen as an important addition to the routine procedures of metabolomics experiments.
Authors: Jenny Forshed; Ralf J O Torgrip; K Magnus Aberg; Bo Karlberg; Johan Lindberg; Sven P Jacobsson Journal: J Pharm Biomed Anal Date: 2005-04-02 Impact factor: 3.935
Authors: Trung N Vu; Dirk Valkenborg; Koen Smets; Kim A Verwaest; Roger Dommisse; Filip Lemière; Alain Verschoren; Bart Goethals; Kris Laukens Journal: BMC Bioinformatics Date: 2011-10-20 Impact factor: 3.169