Re: In Silico predicted MS spectra - A good idea?
Reply #3 –
Dear Seb,
First let me say that I'm sorry to hear that you are unhappy with our efforts. We have been doing a lot of developments with MS/MS data in the past few months and while not all of the spectra perfectly align, based on our initial review of the data with compounds that we did not have MS/MS data on, we feel that the in silico data does add value.
To address your concerns that the spectra are not labeled clearly as "in silico" we will make the words “in silico” bigger so that it is now clearer. If you do not think that the in silico spectra are usable for your research in their current form please feel free to ignore them on the site. We have heard directly from many users that this new addition has been very helpful, and while not perfect they are happy to have this new information.
Finally let me thank Dr. Salek who contacted me via the METLIN contact page to alert me to this thread. I have attached an image of the where you can contact us from the METLIN website.
Best regards,
Paul
PS Say hi to Oskar for me, if you see him soon.
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