I have carried out GCMS analysis for plant samples and I have got array of volatile compounds with their molecular name, molecular weight, molecular formula. I want to group the compounds in Group of compounds. For example. Like, Terpenoids, Fatty acids, Flavonoids, Phytosterols, Alkaloids....
Could anyone suggest me how to do this?
Maria Cineola Fernades
Ph.D. Scholar
Goa University.
Dear look for persons in your University for phytochemical analysis.
Hi, If you have their names and formula as you have stated, then Google their names and Wikipedia or ChemSpider should be able to identify their classes and if the structures you have are correct, classifying them should be straightforward using their functional groups and number of carbons/moieties. Best.
John Ogbaji Igoli sir thank you. I have tried the way you told, but for some it is difficult.
What's the hypothesis?. What were the solvents? What were the specifications of columns?. Since you seem to have done chemoinformatics try www.Chemspider.com to get retention indices for many compounds .Such issues where students outsource samples and get complex datasets which they cant make any sense, are common in India when one works in field (both students and guides) without basic qualifications in chemistry or biochemistry or spectroscopic analysis or chemoinformtics, so I am not suprised you have encountered such a simple problem. I can see that there is no clear hypothesis in such work because any plant extract would have thousands of compounds and one needs to actually work on only the compounds of interest by using standard multicomponent phytochemical separation procedures. Use standard sepration procedure and then GCMS would show clear signal for the desirable compound/s. Otherwise producing a clutter of data and passing it off as "GCMS analysis of plant extracts" has no meaning at all. There are numerous chemoinformtics websites, databases and tools to group identified compounds. If you have molecular name begin with PUBCHEM where you can get all details. Including the chemical group. Marvinsketch. I can show you how it can be done provided you dont have thousands of signals to start with.
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