I have a poton NMR spectrum and LCMS chromatogram (full scan) as an image file sent to me by a commercial facilty. I am looking for a software for their analysis and structure prediction as I am not very familiar with these analysis. Can anyone help??
For structure elucidation no software is available online. For that you have to use the available literature. Go for BMRB library.
If the compound is known then draw tentative structure in Chem draw, it will give you spectrum and match with it. If the compound is unknown then do GCMS analysis and check the library to know which type of compound it is and then again use Chen draw. U can also check mol.wt in Chen draw
Mrs/Miss Ijas,
For 2D structural prediction on the base on NMR: ACD Lab; https://www.inopla.de/cloud-acd/?gclid=EAIaIQobChMIuffWnpzy6wIViOR3Ch1fDgyEEAAYASAAEgIkjvD_BwE
The application of NMR for 3D analysis leads to low reliability and a deviation of the geometry parameters at about 4o (bond angles.)
For exact 3D structural determination of analytes by mass spectrometry, please consider the reference [3] in the following discussion:
https://www.researchgate.net/post/Which_type_of_sample_is_preferable_to_identify_chemical_compound_from_plant_sources
You can make use of ChemDraw software to draw the structure and then match the frequencies from the drawn structure with your scan readings
Thanks everyone! I will definitely try ChemDraw in shaa Allah! I hope it will help me.
You don't say what you want to do with this data. Is it to confirm that the material is correct? If this is the case, and the material is common, you may be able to find a reference spectrum from one of the online sources. If it is a small molecule then nmrdb might be a good place to start.
If the material is uncommon or unique then you will struggle to do much with an image. Be aware that ChemDraw predictions are very approximate and I would not rely on them to make a judgement about a chemical structure.
John Hollerton Hello! I am working with carotenoids. I have isolated and purified an orange colored carotenoid from cyanobacteria. I just wanted to elucidate its structure and want to know what kind of carotenoid it is. So I sent it for proton NMR and LCMS, however I dont know much about these techniques as I am a microbiologist. So I was looking for something that might help someone like me. Thanks for the suggestions though. I will try that.
Wow! You haven't chosen an easy option! Carotenoids have highly overlapped NMR spectra. You will really struggle to identify your material using proton-only, particularly if all you have is a picture. The best resource I can see is LipidBank ( http://lipidbank.jp/cgi-bin/main.cgi?id=VCA). Unless you find a perfect match, you will need much more information than a proton NMR. Personally, I would look for HSQC and HMBC NMR data as this will help you to pick apart the overlapping signals.
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