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Accurate estimation of diffusion coefficient for molecular identification in a complex background

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Abstract

To eliminate the effects of complex background signals and to enhance the accuracy of the diffusion coefficient measurement, derivative NMR spectroscopy with negligible loss of the spectral quality is introduced based on the customized Savitzky-Golay method and used to construct diffusion-ordered NMR spectroscopy (DOSY). The criterion of the method was established by simulations. The application of this method on mouse urine and serum showed that the accuracy and precision of diffusion coefficient measurements in a complex background were improved to enhance the identification of molecules.

Diffusion-ordered NMR spectroscopy is a powerful tool for analyzing complex mixtures. To improve the accuracy of diffusion coefficient measurement, the magnitude of complex derivative spectra is introduced as a post-processing method to eliminate the effects of background signals, broad signals, or distorted baseline. And thus, accurate estimate of the diffusion coefficient is ensured to enhance the molecule identification.

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Acknowledgments

We thank Prof. Liming Zhang for providing the mouse urine and serum samples for the experiment.

Funding

This research was funded by the National Key R&D Program of China (2018YFA0704002, 2018YFE0202300, 2017YFA0505400), National Natural Science Foundation of China (21735007, 21675170, 21475146), CAS Key Research Program of Frontier Sciences (QYZDJ-SSW-SLH027), and K.C. Wong Educational Foundation.

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Authors and Affiliations

  1. State Key Laboratory of Magnetic Resonance and Atomic and Molecular Physics, Wuhan Center for Magnetic Resonance, Wuhan Institute of Physics and Mathematics, Innovation Academy for Precision Measurement Science and Technology, Chinese Academy of Sciences, Wuhan, 430071, Hubei, China

    Bin Yuan, Xu Zhang, Bin Jiang & Maili Liu

  2. Wuhan National Laboratory for Optoelectronics, Huazhong University of Science and Technology, Wuhan, 430074, Hubei, China

    Xu Zhang & Maili Liu

  3. Department of Chemistry, Khwaja Fareed University of Engineering and Information Technology, Rahim Yar Khan, 64200, Pakistan

    Ghulam Mustafa Kamal

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  1. Bin Yuan
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  2. Xu Zhang
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  3. Ghulam Mustafa Kamal
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  4. Bin Jiang
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  5. Maili Liu
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Correspondence to Bin Jiang or Maili Liu.

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Yuan, B., Zhang, X., Kamal, G.M. et al. Accurate estimation of diffusion coefficient for molecular identification in a complex background. Anal Bioanal Chem 412, 4519–4525 (2020). https://doi.org/10.1007/s00216-020-02693-7

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  • DOI: https://doi.org/10.1007/s00216-020-02693-7

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