Spectrum Prediction Service
CD ComputaBio is at the forefront of computational chemistry services, offering cutting-edge solutions for spectrum prediction. Our spectrum prediction service provides accurate and reliable predictions for a variety of spectroscopy techniques, enabling researchers and industries to gain valuable insights into molecular properties without the need for costly and time-consuming experimental measurements.
Introduction of Spectrum Prediction Service
Spectrum prediction involves the computational simulation of various spectroscopic techniques to predict the behavior and properties of molecules. By leveraging quantum chemistry calculations and advanced algorithms, spectrum prediction services can simulate a range of spectra such as Electronic Circular Dichroism (ECD), UV, IR, and NMR, aiding in the interpretation of experimental data and the design of novel compounds with desired properties.
Figure 1. Computational molecular spectroscopy.( Barone V, et al. 2021)
Our Service
ECD Simulation Prediction Service
Our Electronic Circular Dichroism (ECD) Simulation Prediction Service utilizes advanced computational techniques to predict the ECD spectra of chiral molecules. By analyzing the interactions of light with molecular systems, we can accurately simulate and interpret ECD spectra, providing crucial information about molecular conformation and stereochemistry.
UV Spectrum Prediction Service
Through our UV Spectrum Prediction Service, we employ sophisticated Quantum Chemistry calculations to forecast the ultraviolet (UV) spectra of complex molecules. By elucidating electronic transitions within molecular structures, we empower researchers to gain insights into chemical bonding, electronic configurations, and reactivity profiles.
IR Spectrum Prediction Service
Infrared (IR) spectroscopy is a common technique for analyzing the vibrational modes of molecules. Our IR Spectrum Prediction Service enables researchers to predict the IR spectra of compounds, providing valuable information on their chemical bonding, functional groups, and structural properties.
NMR Spectrum Prediction Service
Nuclear Magnetic Resonance (NMR) spectroscopy is a powerful tool for determining the structure and connectivity of atoms in molecules. Our NMR Spectrum Prediction Service accurately predicts the NMR spectra of compounds, aiding in the identification of molecular structure, stereochemistry, and purity.
The Process of Spectrum Prediction Service
Compound Submission
Clients submit the chemical structure or coordinates of the compound they want to analyze through our secure online platform.
1
Quantum Chemistry Calculations
Our team performs Quantum Chemistry calculations to simulate the electronic, UV, IR, and NMR spectra of the compound.
2
Spectrum Prediction
We use machine learning algorithms and expert analysis to predict the spectral properties of the compound accurately.
3
Report Generation
Clients will receive a detailed report with the predicted spectra, spectral assignments, structural interpretations.
4
Approach to Spectrum Prediction Service
Quantum Mechanical Calculations
We utilize quantum mechanical principles and computational methods to model molecular structures and energies accurately, enabling the prediction of spectral properties with high fidelity.
Density Functional Theory (DFT)
Employing Density Functional Theory, we calculate electronic structures and properties of molecules, allowing for the prediction of various spectra based on the interactions of electrons within molecular systems.
Machine Learning Algorithms
Our team utilizes machine learning algorithms to analyze large datasets of spectral data and extract patterns and correlations. We can accurately predict the spectra of new compounds with minimal computational cost.
Advantages of Our Services
Fast Turnaround
We offer fast turnaround times to meet the needs of our clients for time-sensitive research projects and decision-making processes.
Accurate Predictions
Our Spectrum Prediction Service uses advanced Quantum Chemistry calculations and machine learning algorithms to provide accurate and reliable spectral predictions.
Expert Support
Our team of experienced chemists and computational experts provides expert support and guidance to help clients interpret and utilize the predicted spectra effectively.
CD ComputaBio is at the forefront of Spectrum Prediction, offering a comprehensive suite of services designed to empower researchers, scientists, and industries with valuable molecular insights. Through the amalgamation of Quantum Chemistry calculations, sophisticated algorithms, and expert analysis, we deliver accurate predictions of ECD, UV, IR, and NMR spectra, enabling a deeper understanding of molecular structures and properties.
Reference:
- Barone V, Alessandrini S, Biczysko M, et al. Computational molecular spectroscopy. Nature Reviews Methods Primers, 2021, 1(1): 38.
* For Research Use Only.
Related Services
