Comments for Analytical Chemistry Software Post http://mestrelab.com/blog Analytical Chemistry Software Publication made by Mestrelab Research Mon, 22 Apr 2013 16:56:00 +0000 hourly 1 Comment on Automatic Assignment of 1H NMR Spectra by castillo /blog/article/automatic-assignment-of-1h-nmr-spectra/#comment-15 castillo Mon, 22 Apr 2013 16:56:00 +0000 http://192.168.2.17/cp/?post_type=article&p=765#comment-15 How to cite it???? How to cite it????

]]> Comment on What you really need to know about how an Automatic Structure Validation system works by Mike Bernstein /blog/article/how-does-asic-asv-work/#comment-12 Mike Bernstein Tue, 10 Jul 2012 18:29:00 +0000 http://192.168.2.17/cp/?post_type=article&p=253#comment-12 Hi Stephen, Thanks for your comments. It's nice to hear from someone working on the "dark side"! You may know that our Prediction software can be trained with your assignments, and updating the user database is very easy. But are the 1H chemical shifts influenced by the (possibly paragmagnetic) metal ion? Perhaps "no" if you are not working with Lanthanides - and then the user database approach might work for you. I wonder if any other users have built a database of chemical shifts for metal ligands - and be happy to share it? Best wishes, Mike Hi Stephen,

Thanks for your comments. It’s nice to hear from someone working on the “dark side”!

You may know that our Prediction software can be trained with your assignments, and updating the user database is very easy. But are the 1H chemical shifts influenced by the (possibly paragmagnetic) metal ion? Perhaps “no” if you are not working with Lanthanides – and then the user database approach might work for you.

I wonder if any other users have built a database of chemical shifts for metal ligands – and be happy to share it?

Best wishes,
Mike

]]> Comment on What you really need to know about how an Automatic Structure Validation system works by Carlos /blog/article/how-does-asic-asv-work/#comment-11 Carlos Tue, 10 Jul 2012 15:55:00 +0000 http://192.168.2.17/cp/?post_type=article&p=253#comment-11 Dear Stephen, Many thanks for your comment. Regarding your question, my understanding is that you are interested in the prediction of 1H and 13C spectra of organometallics rather than in the prediction of actual met. nuclides (i.e. 195 Pt). Is this correct? In the case of 13C prediction of organometallics, our prediction engine includes a Neural Network approach that should give reasonable values, but I have to admit that this is something that we have not evaluated closely enough. On the other hand, I'm afraid that 1H-NMR prediction has not been optimized for organometallics. In any event, if you need further information, please, feel free to contact me directly at carlos@mestrelab.com Cheers, Carlos Dear Stephen,
Many thanks for your comment.
Regarding your question, my understanding is that you are interested in the prediction of 1H and 13C spectra of organometallics rather than in the prediction of actual met. nuclides (i.e. 195 Pt). Is this correct?
In the case of 13C prediction of organometallics, our prediction engine includes a Neural Network approach that should give reasonable values, but I have to admit that this is something that we have not evaluated closely enough. On the other hand, I’m afraid that 1H-NMR prediction has not been optimized for organometallics.
In any event, if you need further information, please, feel free to contact me directly at carlos@mestrelab.com
Cheers,
Carlos

]]> Comment on What you really need to know about how an Automatic Structure Validation system works by Mestrelab Team /blog/article/how-does-asic-asv-work/#comment-9 Mestrelab Team Tue, 10 Jul 2012 12:14:00 +0000 http://192.168.2.17/cp/?post_type=article&p=253#comment-9 Hi Stephen, I'm glad you liked this,I am sure that one of my colleagues will answer you with further information. In the meantime you can try Mnova Verify or also register to a webinar we are running this Thursday http://mestrelab.com/resources/webinars/12-july/?tfa_Webinar=12-july Hi Stephen,
I’m glad you liked this,I am sure that one of my colleagues will answer you with further information. In the meantime you can try Mnova Verify or also register to a webinar we are running this Thursday
http://mestrelab.com/resources/webinars/12-july/?tfa_Webinar=12-july

]]> Comment on What you really need to know about how an Automatic Structure Validation system works by Stephen Taylor /blog/article/how-does-asic-asv-work/#comment-8 Stephen Taylor Mon, 09 Jul 2012 12:44:00 +0000 http://192.168.2.17/cp/?post_type=article&p=253#comment-8 Very nice article. I am excited to try and implement this type of data analysis/verification in our facility. How well can the NMR prediction software on MestreNova accurately predict chemical shifts of organometallic compounds? Can you point me in the direction of any articles on this topic? Thanks. Very nice article. I am excited to try and implement this type of data analysis/verification in our facility. How well can the NMR prediction software on MestreNova accurately predict chemical shifts of organometallic compounds? Can you point me in the direction of any articles on this topic? Thanks.

]]> Comment on Automatic Assignment of 1H NMR Spectra by dani_elo /blog/article/automatic-assignment-of-1h-nmr-spectra/#comment-7 dani_elo Fri, 06 Jul 2012 08:04:00 +0000 http://192.168.2.17/cp/?post_type=article&p=765#comment-7 Hey guys, you can comment and share this or any article on the publication Hey guys, you can comment and share this or any article on the publication

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