At CD ComputaBio, we understand that nuclear magnetic resonance (NMR) spectroscopy is an essential tool in molecular biology and chemistry. It provides detailed information about the structure, dynamics, and environment of molecules. With the rapid advancement of computational technology, we are proud to offer cutting-edge NMR spectrum prediction services that leverage computer simulations to enhance research and development in various scientific fields.
NMR spectroscopy is a powerful analytical technique used to determine the structure, dynamics, and environment of molecules. It has found extensive application in various fields, including chemistry, biochemistry, and material science. NMR analysis provides crucial insights into molecular structures, enabling researchers to decipher complex compounds and study molecular interactions.
NMR Spectrum Calculation
Fig 1. N-butane
Integration with Structural Data
For clients using crystallography or other structural determination methods, we provide integrated NMR predictions that align with existing structural data. This ensures that you have a comprehensive view of your molecule combined with all relevant experimental evidence.
Fig 2. Compound structural data
Customized NMR Analysis
Understanding that each project has unique requirements, we offer customized NMR analysis tailored specifically to the molecular properties of interest. Whether you need detailed breakdowns of chemical shifts, coupling constants, or relaxation times, we adapt our services to suit your research objectives.
Fig 3. NMR analysis
Structure Optimization
First, optimize the molecules for which NMR needs to be calculated to obtain the most stable molecular conformation. The set of methods used to optimize molecular structure is not necessarily consistent with the set of methods used to calculate NMR.
Fig 4. Structure conformation optimization
| Software | Description |
|---|---|
| ChemPeak Predictor | Our ChemPeak Predictor is designed for automated spectral analysis, offering predictive capabilities not only for NMR but also for other spectroscopic techniques. |
| Gaussian | Gaussian is a widely used quantum chemistry calculation software that can handle a variety of chemical problems from small molecules to large molecules. |
| QuantumChem NMR Simulator | This advanced quantum mechanical simulation tool allows for precise modeling of molecular NMR spectra. It utilizes density functional theory (DFT) and quantum mechanics to predict chemical shifts and coupling constants accurately. |
At CD ComputaBio, we are dedicated to providing cutting-edge molecular analysis solutions. Our comprehensive NMR Spectrum Prediction Service is designed for researchers and industries requiring accurate and efficient Nuclear Magnetic Resonance (NMR) spectra predictions. If you are interested in our services or have any questions, please feel free to contact us.
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