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Blind separation of analytes in nuclear magnetic resonance spectroscopy and mass spectrometry: sparseness-based robust multicomponent analysis

Kopriva, Ivica; Jerić, Ivanka (2010) Blind separation of analytes in nuclear magnetic resonance spectroscopy and mass spectrometry: sparseness-based robust multicomponent analysis. Analytical chemistry, 82 (5). pp. 1911-1920. ISSN 0003-2700

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Abstract

Metabolic profiling of biological samples involves nuclear magnetic resonance (NMR) spectroscopy and mass spectrometry coupled with powerful statistical tools for complex data analysis. Here, we report a robust, sparseness-based method for the blind separation of analytes from mixtures recorded in spectroscopic and spectrometric measurements. The advantage of the proposed method in comparison to alternative blind decomposition schemes is that it is capable of estimating the number of analytes, their concentrations, and the analytes themselves, from available mixtures only. The number of analytes can be less than, equal to or greater than the number of mixtures. The method is exemplified on blind extraction of four analytes from three mixtures in 2D NMR spectroscopy and five analytes from two mixtures in mass spectrometry. The proposed methodology is of widespread significance for natural products research and the field of metabolic studies, wherein mixtures represent samples isolated from biological fluids or tissue extracts.

Item Type: Article
Uncontrolled Keywords: blind source separation; single analyte points; NMR spectrosocopy; mass spectrometry
Subjects: NATURAL SCIENCES > Mathematics > Applied Mathematics and Mathematical Modeling
NATURAL SCIENCES > Chemistry
TECHNICAL SCIENCES > Computing > Data Processing
Divisions: Division of Laser and Atomic Research and Development
Division of Organic Chemistry and Biochemistry
Projects:
Project titleProject leaderProject codeProject type
Multispectral data analysis (Analiza višespektralih podataka)-Ivica Kopriva098-0982903-2558MZOS
Chemical transformations of natural compounds (Kemijske preobrazbe prirodnih spojeva)-Lidija Varga-Defterdarović098-0982933-2936MZOS
Depositing User: Ivica Kopriva
Date Deposited: 24 Nov 2015 16:20
Last Modified: 24 Nov 2015 16:20
URI: http://fulir.irb.hr/id/eprint/2329
DOI: 10.1021/ac902640y

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