Simultaneous Identification and Quantitative Determination of Amino Acids in Mixture by NMR Spectroscopy Using Chemometric Resolution |
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| Authors: | Xueguang Shao Lingni Miao Zhichao Liu Huili Liu Wensheng Cai |
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| Institution: | 1. Research Center for Analytical Sciences, College of Chemistry, Nankai University , Tianjin, China xshao@nankai.edu.cn;3. Research Center for Analytical Sciences, College of Chemistry, Nankai University , Tianjin, China;4. State Key Laboratory of Magnetic Resonance and Atomic and Molecular Physics Wuhan Institute of Physics and Mathematics, The Chinese Academy of Sciences , Wuhan, China |
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| Abstract: | Nuclear magnetic resonance (NMR) spectroscopy receives increasing interest in biological and metabolomic studies. It is still, however, a great challenge to analyze the NMR spectra of multicomponent samples, containing overlapping responses of the compositions. In this work, nonnegative independent component analysis (nonnegative ICA) and immune algorithm (IA) were employed for simultaneous identification and quantitative determination of three amino acids in mixture samples from measured multicomponent NMR signals. Results show that the correlation coefficients (R) between the extracted and measured spectra are higher than 0.97 and that those between the calculated relative contents and experimental ones are higher than 0.99. The method may provide an alternative technique for analyzing multicomponent samples like biofluids by using NMR spectroscopy. |
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| Keywords: | amino acids chemometrics determination identification NMR |
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