Spectrum Prediction Service

With the 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 chemistry computing software can simulate and analyze the three-dimensional structure and electronic orbit of organic molecules and predict organic matter. The ultraviolet spectrum, infrared spectrum and nuclear magnetic resonance spectrum.

Result of spectrum predictionFigure 1. Result of spectrum prediction.

Overall solutions

Biological model service 1

CD ComputaBio can provide a variety of spectral prediction services to calculate various spectra and spectral characteristics.

  • IR and Raman
  • UV-visible
  • NMR
  • Circular dichroism (VCD)
  • electronic circular dichroism (ECD)
  • optical dispersion (ORD)
  • harmonic vibration-rotation coupling
  • anharmonic vibration
  • vibration-rotation coupling


CD ComputaBio uses quantum chemistry ab initio calculation method in the quantum chemistry package Gauss-ian03. The density functional method (DFT) is used to optimize the stable geometric configuration and electronic structure of the compound at the level of B3LYP/6-311g*. The intrinsic energy can be obtained. The vibration of the corresponding configuration is calculated by the second derivative method of the energy spectrum, and typical vibration frequencies can be analyzed using the quantitative view software Gaussianview.

Biological model service 2

Our services

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

CD ComputaBio can offer you but not limited to:

CD ComputaBio' spectrum prediction service can reduce the cost of later experimental screening. 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.