3/15/2024 0 Comments Mestrenova nmr base peaks![]() ![]() MS Vendor software is getting better each year because otherwise the benefits of the new mass spectrometry hardware are totally lost. This is a sorted non-comprehensive list of software and databases. If you feel that there are links missing please contact me. Massive structure elucidation also requires a radical acceptance of new mass spectrometry technical advances and even more important new concepts for software development and data handling. Of course every analytical and chemometrical technique should be used like UV, IR, NMR, MS, crystal structures, mp, bp in a comprehensive approach but in reality people are very limited in a technical and time-wise manner. It takes little less than a day to find out for a student that most textbook examples are just a mockup. Massive structure elucidation with MS - which means you can assign a structure to 80% of all your peaks in each sample is far from becoming reality. This is not the case for MS hence it is more challenging :-) and of course we are a mass spectrometry (MS) and cheminformatics and metabolomics focused lab. I will focus on mass spectrometry techniques, because NMR can solve pretty much every structure. Itwill point you to some places where scientists usually lurk around during their worktime. If you are interested in structure elucidation of small compounds (excluding peptides, less than 2000 Da) this listmaybe helpful to you. ![]()
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