I would like to elucidate chemical structure of an unknown sample using proton-NMR, Carbon-NMR, 2D-NMR and Mass spectrum Data. Can anybody suggest me how to do this and what type of references I need to study to learn this?
Thanks in advance.
You need to have some ideas about your sample. Then there are databases and papers that can help you to find different chemical shifts. If you dont have any idea it will be difficult; you probably need to do a lot of different NMR experiments. There is a book called "Spectrometric identification of organic compounds" by Robert Silverstein et al. which can be very helpful if you are new to Mass spec, IR and NMR.
I assume this unknown material is a pure material, otherwise it will be very complicated using these techniques. If it is a well-known material you could also measure FTIR, there are libraries that will help you to find what compound you have.
If you have an idea what your material is, then the following website might help you as it has a database that contains many NMR, IR and Mass spectra of organic materials.
http://sdbs.db.aist.go.jp/sdbs/cgi-bin/direct_frame_top.cgi
To elucidate unknown sample first you need to purify your sample by column chromstograpy or by recrystallization. Check the solubility, depending upon its nature you can use either CDCl3 or DMSO. From 1H NMR , we get idea regarding no. Of protons present and NMR pattern like doublet triplet etc will help to guess the nature of proton attached to neighboring carbon. From 13C NMR we get exact no. Of carbon present. If the the molecule is symmetric we get less no of carbon peaks. Presence of halogen cannot be identified by NMR , mass spectra will be useful in this cas, we get exact molecular wight from mass spectra. No of halogens and type of halogen can be accurately identified. Normally 2D NMR is used to check long range coupling, which includes NOESY, COSY. HMBC ect. To know basic concepts in spectroscopy - refer book by Donald L pavia.
If it will be possible for you. You can send me your spectra and information what did you
mix with and I tell you can this problem be solved lightly or defenitly no. I have time and some absolutely not money interst for that now
I recommend you this book:
http://eu.wiley.com/WileyCDA/WileyTitle/productCd-1118370228,subjectCd-CH80.html
It is very good for beginners.
https://www.amazon.com/NMR-Data-Interpretation-Explained-Understanding/dp/1118370228/ref=sr_1_1?ie=UTF8&qid=1506088581&sr=8-1&keywords=nmr+data+interpretation+explained
Start with a simple (small) molecule and apply 2D NMR methods (e.g. see attachment), Cheers!
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