Spectrum Prediction Service

CD ComputaBio can provide professional spectral prediction services. With the continuous deepening of quantum chemistry research and the improvement of computing software, they play an important role in the process of scientific research and chemistry teaching. Quantum chemical calculation methods can be used to simulate and analyze the three-dimensional structure and electronic orbits of organic molecules, and predict organic matter. CD ComputaBio can provide you with professional spectrum prediction services such as ultraviolet spectroscopy, infrared spectroscopy and nuclear magnetic resonance spectroscopy.

Overall solutions

UV spectroscopy prediction

Ultraviolet spectroscopy is mainly used for qualitative and quantitative determination of inorganic and organic substances, identification of conjugated chromophores of organic compounds, composition analysis, determination of equilibrium constant, determination of tautomers, determination of hydrogen bond strength, etc. It is a powerful analysis method and test method. The calculation of quantum chemistry software is usually carried out by ab initio calculations, density functional theory (DFT) and semi-empirical quantum mechanics methods. The ultraviolet spectroscopy method is fast and convenient, and the obtained ultraviolet spectrum is simple, with few interference peaks and easy to identify. CD ComputaBio can provide quantum chemical methods to predict the dominant wavelength to a certain extent.

IR spectroscopy prediction

Infrared spectroscopy is an absorption spectrum used to study the vibration and rotation of molecules. It is usually used to study the structure of polyatomic molecules and molecular quantitative and qualitative analysis. Infrared spectra are usually expressed as energy band spectra and are related to the vibrational energy levels of molecules. Different configuration molecules display different infrared spectrum images. Therefore, it is a powerful tool to determine the molecular configuration, and it is basic and accurate to use. CD ComputaBio uses ChemBioOffice in semi-empirical quantum chemistry and Gaussian 09 program package in density functional theory (DFT) to optimize the structure of the compound and calculate the vibration frequency. On the basis of structural optimization, the same theoretical level is used to calculate molecular vibrational spectra. Only the vibration mode accompanying the change of the dipole moment has infrared absorption or infrared activity.

NMR spectroscopy prediction

Nuclear magnetic resonance spectroscopy is the study of 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 pulsed Fourier transform spectroscopy, from traditional one-dimensional spectroscopy to multi-dimensional spectroscopy, continuous technological development has also broadened the application fields. CD ComputaBio can provide NMR spectrum prediction services using quantum chemistry methods.

Services items

Project name Spectrum Prediction Service
Our services NMR
Infrared and Raman
UV visible
Circular dichroism (VCD)
Electronic circular dichroism (ECD)
Optical Dispersion (ORD)
Harmonic vibration-rotation coupling
Non-harmonic motion
Vibration-rotation coupling
Cycle Depends on the time you need to simulate and the time required for the system to reach equilibrium.
Product delivery mode The simulation results provide you with the raw data and analysis results of molecular dynamics.
Price Inquiry

CD ComputaBio's spectrum prediction service can reduce the cost of subsequent experiments. 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. If you want to know more about service prices or technical details, please feel free to contact us.


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