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NMR Data Processing and Interpretation

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  • NMR Data Processing and Interpretation

    Nuclear magnetic resonance (NMR) refers to the resonance transition between the energy levels of a material nuclear system in an external magnetic field when it is subjected to electromagnetic waves of the corresponding frequency. NMR spectroscopy can be obtained by detecting the absorption of electromagnetic waves. Therefore, in essence, nuclear magnetic resonance spectroscopy is produced by the interaction between matter and electromagnetic waves, which belongs to the category of absorption spectrum. The molecular structure can be studied according to the position, intensity and fine structure of the formant on the nuclear magnetic resonance spectrum.

    NMR is an important method for structural identification of organic compounds, generally identifying groups according to chemical shifts, determining the group connection relationship from the number of coupling splitting peaks and coupling constants, and determining the proton ratio of each group according to the integral area of each H peak. NMR spectroscopy can be used in the study of chemical kinetics, such as intramolecular rotation, chemical exchange, etc., because they all affect the state of the extranuclear chemical environment, so they should be reflected in the spectra.

    NMR Data Processing and Interpretation

    The Spectra That We Can Processing and Interpretation Include

    • 1H
    • 13C
    • 13C-DEPT 135
    • 13C-DEPT 90
    • 1H-1H COSY
    • 1H-1H TOCSY
    • 1H-1H NOESY
    • 1H-13C (HSOC, HMQC)
    • 1H-13C HMBC

    Software Used to Process and Interpret IR Data

    • Freeware NMR processing software
      • OpenVnmrJ
      • SpinWorks
      • NMRPipe
      • matNMR 3
      • iNMR
      • Topspin
    • Commercial software
      • ACDNMR
      • MNOVA
      • NUTS

    Databases and Resources

    • Nmrdb.org
    • BioMagResBank (BMRB)
    • Sadtler NMR Spectrum Database
    • NMRShiftDB
    • ACD/Labs
    • Aldrich NMR Library
    • Wiley's KnowItAll NMR Spectral Library
    • ChemGate
    • ChemSpider
    • SpecInfo on the Internet
    • Spectral Database for Organic Compounds

    Comprehensive Interpretation of NMR Spectroscopy

    • Recognition of solvent and impurity peaks in hydrogen and carbon spectra.
    • The spectrum is preliminarily analyzed to find out the characteristic peak and determine the approximate attribution of each spectral line.
      • The one-dimensional 1H spectrum is analyzed, and some characteristic peaks are found according to the chemical shift, coupling constant, peak shape and peak area, and some of the most obvious conclusions are obtained.
      • Compare the 13C proton noise decoupling spectrum and each DEPT carbon spectrum to determine the order of each carbon atom.
      • According to the law of chemical shift division, roughly determine the region to which each spectral line belongs, such as in the saturated or unsaturated region, whether it contains heteroatoms, carbonyl groups, and active hydrogen, etc.
    • Further confirmation of the spectrum with the help of two-dimensional nuclear magnetic resonance spectroscopy.
      • Analyze the H-H COSY spectrum and find other related spectrum lines from the hydrogen spectrum line that has been determined in the one-dimensional spectrum.
      • Analyze the 13C-1H COSY (or HMQC, HSQC) spectrum, and also find the relevant carbon spectrum lines from the known hydrogen spectrum lines to infer the ownership of these carbon spectrum lines.
      • Analyze the 13C-1H long-range correlation spectrum (COLOC or HMBC), starts from the determined carbon lines to find the related hydrogen lines or from the known lines to find the related lines, so as to complete the identification of some unknown lines.

    T,C&A Lab

    The processing of NMR data has become the task of experts, who can understand the data and its format, as well as software, programs and databases. With the support of the most advanced NMR platform and expert team, T,C&A Lab is committed to helping customers with NMR experiment design, data collection and interpretation. Welcome to contact our experts for consultation.

    Service Process

    Service Process

    Reference

    1. Danis, C.; et al. Nuclear Magnetic Resonance Spectroscopy for the Identification of Multiple Phosphorylations of Intrinsically Disordered Proteins. Journal of Visualized Experiments 2016.118(2017).

    Note: this service is for Research Use Only and Not intended for clinical use.

    T,C& A LAB is an independent lab providing quality or custom testing, characterization and analysis of a variety of materials. Our engaged experts are ready to help you.

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