Dear RG members
The analysis of the mass spectrum of an organic compound is not an easy task and needs high expertise. Is there any free software that can facilitate the prediction of the fragmentation acquired from the mass spectroscopy?
Regards
Dear Grzegorz Boczkaj
The book titled "Spectroscopic Identification of Organic Compounds" authored by Silverstein is highly valuable as well as I studied it extensively during the performing of my Ph.D. thesis. I think that the presence of robust software may help and confirm the prediction of the acquired data.
Regards
Yasser Fakri Mustafa Wikipedia provides a long list of software for interpreting mass spectra, including many free ones:
https://en.wikipedia.org/wiki/List_of_mass_spectrometry_software
Yasser Fakri Mustafa it might also be useful the check out this previous thread ion RG:
https://www.researchgate.net/post/Free_software_for_MS_analysis
Dear Frank T. Edelmann
Thank you very much my Professor for your fast response and support. According to your opinion, which software is more efficient?
Regards
Yasser Fakri Mustafa I have no idea, because I never used any of these programs...😢
Yasser,
You can "predict" it on the basis of chemical knowledge. Check a book authores by Silverstein combine it with self-analysis of simple MS spectra for example from NIST or chemspider in 1 month you will not need any software ;)
Regards
GB
Dear Grzegorz Boczkaj
The book titled "Spectroscopic Identification of Organic Compounds" authored by Silverstein is highly valuable as well as I studied it extensively during the performing of my Ph.D. thesis. I think that the presence of robust software may help and confirm the prediction of the acquired data.
Regards
Interpretation of the mass spectra is not easy. In my opinion, the libraries of the reference mass spectra - in general - are very useful for quick interpretation of the investigated mass spectra. But, the general knowledge of the mass fragmentation processes of the organic compounds is always necessary in each case. Also, more information about the compounds investigated is very important.
Dear @Yasser and @Euzebiusz
Yes, Software can be helpfull. In case of GC-MS we have 6-8milions of spectra inthe libraries.
Regards
GB
Dear Yasser and Grzegorz,
I hope that our information about the interpretation of the mass spectra will be helpful and after receivng more details about the MS problems (for example: what kind of the compounds are investigated by Yasser), we could help in the solving Yasser's MS problems.
Best regards,
EJD
Dear Grzegorz Boczkaj
Thank you very much for your kind and valuable contribution.
Regards
Dear Euzebiusz Jan Dziwiński
Thank you very much for your kind and valuable contribution.
Regards
Kindly check this link
Predict Mass Fragmentation - MS Fragmentation Software. Mass spec fragmentation calculator to predict experimental mass spectrum fragments. Predict common MS fragments from structures and review key fragmentation pathways.
https://www.acdlabs.com/products/adh/ms/ms_frag/index.php
List of mass spectrometry software
https://en.m.wikipedia.org/wiki/List_of_mass_spectrometry_software
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