How to predict IR Spectra?

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Jayant Sindhu

Yes. We can predict using gaussian.

Amirmahdi Tavassoli

Yes, there are several software tools and websites available that can predict the infrared (IR) spectra of unknown compounds. These tools utilize computational methods and databases to simulate and predict the IR spectra based on the compound's structure. Here are a few examples:

ACD/ChemSketch: ACD/ChemSketch is a chemical drawing software that includes a prediction module for various spectroscopic techniques, including IR spectra. It allows you to draw or import a structure and generate the predicted IR spectrum based on functional groups and other parameters.

WebMO: WebMO is a web-based molecular modeling system that offers various computational tools for chemists. It includes a feature to predict IR spectra based on the compound's structure. Users can input a structure and obtain the simulated IR spectrum as an output.

SpecInfo: SpecInfo is a commercial software package that provides spectral prediction capabilities for various spectroscopic techniques, including IR. It has a database of known compounds and uses spectral simulation algorithms to predict IR spectra based on molecular structures.

Gaussian: Gaussian is a widely used computational chemistry software package that includes modules for simulating and predicting various spectroscopic techniques, including IR spectra. It employs quantum mechanical calculations to generate theoretical spectra based on molecular structures.

SDBS (Spectral Database for Organic Compounds): SDBS is a free online database that provides experimental IR spectra of various organic compounds. While it doesn't predict spectra for unknown compounds directly, it can be a valuable resource for comparing and identifying the IR spectra of known compounds, which can aid in the interpretation of experimental data.

When using these tools, it's important to remember that the predicted IR spectra are based on computational models and assumptions, so they may not always perfectly match experimental results. However, they can provide valuable insights and aid in the interpretation and analysis of IR spectra for structural elucidation.

Geoffrey Dent

I have lost the plot here. How can you predict a spectrum if you don’t know the structure? Am I misunderstanding the word unknown ? Do you mean a not previously recorded structure?

Yasser Kamal Muhammad

there are several software and websites that can predict the IR spectra of unknown compounds:

Cheminfo12: This is a platform that provides tools for predicting Infrared spectra.

CD ComputaBio3: They offer an IR Spectrum Prediction Service. They use visualization software GaussView to simulate the infrared spectrum of the compound.

Wiley Science Solutions4: They have created a library with over 250,000 predicted spectra using an AI-powered spectrum prediction engine.

Agilent MicroLab Expert5: This is an advanced FTIR spectroscopy software that provides a new level of flexibility and spectral visualization.

Please note that the accuracy of the predictions can vary, and it’s always a good idea to confirm the results with experimental data if possible. Also, some of these services might require a subscription or purchase. It’s recommended to check their terms of use and pricing details.