IR Spectrum Prediction Service

Infrared (IR) spectroscopy is a powerful analytical technique widely used in chemistry, biology, and materials science. It facilitates the identification of molecular structures and functional groups by analyzing the interaction of infrared radiation with matter. At CD ComputaBio, we offer an advanced IR Spectrum Prediction Service that leverages cutting-edge computational techniques to predict IR spectra, enabling researchers to gain invaluable insights into the molecular characteristics of their samples.

What is IR Spectrum Prediction?

IR spectrum prediction involves computational modeling to estimate the IR absorption features of molecular compounds. This service is beneficial for scientists who wish to:

Identify functional groups within a compound.
Understand molecular vibrations and interactions.
Analyze complex mixtures or substances with limited sample availability.

Fig 1. Typical infrared values for various types of bonds. (Kassem A, et al., 2023)

Our Services

Molecular structure

Molecular Structure Interpretation

Molecular Geometry Optimization: Using quantum mechanical calculations, we optimize the molecular geometry to achieve the lowest energy conformation.
Functional Group Analysis: Identification of key functional groups associated with IR absorption frequencies.

IR spectrum prediction

Predictive IR Spectrum Generation

Density Functional Theory (DFT): Counts on DFT calculations to provide high-accuracy predictions for IR frequencies and intensities.
Harmonic Vibrational Analysis: Evaluates vibrational modes to ensure a comprehensive understanding of the compound's IR activity.

Techniques and Software

CD ComputaBio uses ChemBio Office to optimize the molecular structure at the MNDO, AM1, and PM3 levels and the Gaussian 09 program package at the B3LYP/6-31G(d) level to obtain a balanced geometric structure. On this basis, the molecular vibration frequency is calculated using the same theoretical level.

Service Details

Project Name	IR spectrum prediction service
Cycle	Depends on the time you need to simulate and the time required for the system to reach equilibrium.
Methods	Using Gaussian 09 to use high-level quantum chemistry methods to predict infrared spectroscopy (IR) of small molecule systems, post-consistent field (post-HF) methods include MP2, MP3, MP4, CCSD, CCSD (T) and MC-SCF, etc., which can give a precise infrared spectrum.
Data Delivery Mode	The simulation results provide you with the raw data and analysis results of IR spectrum prediction.

Result Delivery

Predicted IR Spectrum - A graphical representation showing the predicted absorption peaks and their corresponding wavelengths.
Analysis of Absorption Peaks - Detailed explanations on the possible molecular vibrations corresponding to each absorption peak.
Comparative Analysis - If applicable, we can compare the predicted spectrum against available literature data to highlight congruencies or discrepancies.

In the ever-evolving landscape of chemical and material sciences, having access to accurate and reliable IR spectrum predictions is paramount. Whether you are looking to explore new compounds, validate experimental results, or simply gain deeper insights into molecular structures, our IR Spectrum Prediction Service is here to assist you. If you are interested in our services or have any questions, please feel free to contact us.

References:

Ren H, Li H, Zhang Q, et al. A machine learning vibrational spectroscopy protocol for spectrum prediction and spectrum-based structure recognition[J]. Fundamental Research, 2021, 1(4): 488-494.
Kassem A, Abbas L, Coutinho O, et al. Applications of Fourier Transform-Infrared spectroscopy in microbial cell biology and environmental microbiology: advances, challenges, and future perspectives[J]. Frontiers in Microbiology, 2023, 14: 1304081.

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