NMR Spectrum Prediction Service

Biological model service 1Nuclear magnetic resonance spectroscopy is to study the absorption of radio-frequency radiation by atomic nuclei. It is the most powerful tool for qualitative analysis of the composition and structure of various organic and inorganic substances. From continuous wave nuclear magnetic resonance spectroscopy to pulse Fourier transform spectroscopy, from the traditional one-dimensional spectrum to the multi-dimensional spectrum, the continued technology development also widens the application fields. CD ComputaBio can provide the NMR spectrum prediction service using quantum chemical methods.

Overall solutions

    NMR Spectrum Prediction Service 2
  • Structure optimization
  • First, optimize the molecules that need to calculate NMR to get the most stable conformation of the molecule. The set of methods used to optimize molecular structures is not necessarily consistent with the set for calculating NMR.

  • NMR calculation of sample molecule and reference molecule
  • Use the optimized molecule as the initial structure for NMR calculations, usually using a larger basis set. In this step, the magnetic shielding value of the sample molecule is calculated.

  • Calculation of chemical shifts of sample molecules
  • Subtracting the magnetic shielding values of the same kind of atomic nuclei in the sample molecule from the magnetic shielding values of H and C in the reference, the chemical shift value compared with the experimental measured value can be obtained.

It should be noted that:

  • The calculation of the reference substance molecule and the calculation of the sample molecule must use the same method and basis set;
  • If the molecule has multiple conformations and its energy is close to the energy of the most stable conformation, the magnetic shielding value needs to take a weighted average.


NMR Spectrum Prediction Service 3

  • NMR coupling splitting is predictable.
  • Molecular structure automatically maps peaks.
  • NMR predicted data information can be printed out.
  • NMR magnetic field intensity can be adjusted.

Our services

Project name NMR Spectrum Prediction Service
Samples requirement Our NMR spectrum prediction service requires you to provide specific scientific needs.
Cycle Decide according to your needs.
Deliverables We provide you with raw data and analysis service.
Price InquNMRy

CD ComputaBio can offer you but not limited to:

CD ComputaBio' NMR spectrum prediction service can reduce the cost of later experiments. NMR spectrum prediction service is a personalized and customized innovative scientific research service. Before determining the corresponding analysis plan and price, each project needs to be evaluated. If you want to know more about service prices or technical details, please feel free to contact us.

* For Research Use Only.