Hi. I am doing a research work where I isolated some componds. I had also dond the spectral analysis like NMR, mass and FT-IR. I want to know whether any software available which can predict the probale compound (if already established known compound) using the spectral data. Please suggest if any such sofware available.
Mr. Dey,
Yes there are, but operate with negligible number reference substances (ca. 10 000-12000). You can add, your own measurements to the databases of datablocks, however.
For IR/MS: http://www.thermofisher.com/de/de/home.html
For NMR: https://www.bruker.com/de.html
Other drawback is that the measurements are under not representative set of experimental conditions (for example only solid-state IR or only solution NMR, furthermore, at ambient conditions). In particular, talking about IR the probabilities are low, because of there are not included data obtained, using special techniques like polarization measurements and/or isotope labeling. Same is valid to MS data. Particularly problematic is the elucidation of mixtures, tautomers, organic salts and more, where the probabilities decrease in 40-60%. Thus, these databases (explicitly IR and MS) are inapplicable to structural analysis, and to the structural chemistry, in general.
science fiction, but sometimes using the acquisition software you can search in a library or build-by-you spectra to compare, meaning the software are the instrument link program with attached database, but is advisable to use caution. A real option is to give the work to an experienced expert on such techniques. Usually taking into account different spectra tends to solve the problem step by step. Sometimes I have used databases and make the visual comparison when I KNOW ABOUT PURITY, if you have mixture then try to purify first and then take spectra... certainly there are pedagogic programs here and there but for simple structures, and they ONLY SUGGEST.
http://www.acdlabs.com/products/com_iden/elucidation/ there are others but I dont suggest spend any $ about it or other without the expert. Certainly there are engines webs where you gave your files and get suggestion of know compounds but for academic purposes at universities... and small molecules
If you upload the spectra maybe found someone to help. I dont work on it but i feel proficient doing it, sadly is time consuming.
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