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
|
PDF
- Submitted Version
Download (947kB) | Preview |
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: |
|
||||||||||||
| Depositing User: | Ivica Kopriva | ||||||||||||
| Date Deposited: | 24 Nov 2015 16:20 | ||||||||||||
| URI: | http://fulir.irb.hr/id/eprint/2329 | ||||||||||||
| DOI: | 10.1021/ac902640y |
Actions (login required)
 |
View Item |
Altmetric
Altmetric
