csearch-nmr-data.blogspot.com

CSEARCH NMR-Database

Thursday, April 8, 2010. CNMR-Predictions free of charge. Chemspider has launched C13-NMR predictions using the NMRSHIFTDB-database system. An (again critical) evaluation can be found at. Http:/ nmrpredict.orc.univie.ac.at/chemspider nmrshiftdb.html. I strongly recommend to take a textbook on Carbon-NMR and to rerun the examples I have shown on my webpage - otherwise you won't believe! In order to make the superior CSEARCH-technology available free-of-charge an interface can be found at. I hope that this...

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CSEARCH NMR-Database | csearch-nmr-data.blogspot.com Reviews

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Thursday, April 8, 2010. CNMR-Predictions free of charge. Chemspider has launched C13-NMR predictions using the NMRSHIFTDB-database system. An (again critical) evaluation can be found at. Http:/ nmrpredict.orc.univie.ac.at/chemspider nmrshiftdb.html. I strongly recommend to take a textbook on Carbon-NMR and to rerun the examples I have shown on my webpage - otherwise you won't believe! In order to make the superior CSEARCH-technology available free-of-charge an interface can be found at. I hope that this...

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CSEARCH NMR-Database | csearch-nmr-data.blogspot.com Reviews

https://csearch-nmr-data.blogspot.com

Thursday, April 8, 2010. CNMR-Predictions free of charge. Chemspider has launched C13-NMR predictions using the NMRSHIFTDB-database system. An (again critical) evaluation can be found at. Http:/ nmrpredict.orc.univie.ac.at/chemspider nmrshiftdb.html. I strongly recommend to take a textbook on Carbon-NMR and to rerun the examples I have shown on my webpage - otherwise you won't believe! In order to make the superior CSEARCH-technology available free-of-charge an interface can be found at. I hope that this...

INTERNAL PAGES

csearch-nmr-data.blogspot.com

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CSEARCH NMR-Database: May 2008

http://csearch-nmr-data.blogspot.com/2008_05_01_archive.html

Friday, May 2, 2008. Today I have put my list of literature citations online, which are suspected to have at least one assignment error within their NMR-data. Http:/ nmrpredict.orc.univie.ac.at/csearchlite/NMR misinterpretation.html. In the case of NMR-spectroscopy, data-curation is extremely important, because many assignments are based on comparison with reference material . imagine, what happens, when your reference material is wrong? Great, isnt it? Subscribe to: Posts (Atom). View my complete profile.

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CSEARCH NMR-Database: Proton Prediction

http://csearch-nmr-data.blogspot.com/2008/02/proton-prediction.html

Wednesday, February 27, 2008. A nice article on proton prediction can be found in the latest issue of Spectroscopy Europe. Http:/ www.spectroscopyeurope.com/TD 20 1.pdf. A few more links summarizing where this new development has been already integrated, can be found on. Http:/ nmrpredict.orc.univie.ac.at/. Maybe for the sake of a publication someone would do it? February 28, 2008 at 4:09 AM. You are absolutely right! Query structure' - any statistical approach is unable to answer exactly THIS. The large...

3

CSEARCH NMR-Database: May 2009

http://csearch-nmr-data.blogspot.com/2009_05_01_archive.html

Saturday, May 9, 2009. Quality Analysis of Journals with respect to their C13-NMR Data. I have analyzed the combined CSEARCH and SPECINFO - collections, which are commercially available via http:/ chemgate.emolecules.com. And as NMRPREDICT via http:/ www.modgraph.co.uk/. With respect to the quality of the underlying data and their origin in a large variety of journals. The result of this investigation has been reviewed in 'Trends in Analytical Chemistry' and is available here:. Stay tuned - more to come!

4

CSEARCH NMR-Database: February 2008

http://csearch-nmr-data.blogspot.com/2008_02_01_archive.html

Wednesday, February 27, 2008. A nice article on proton prediction can be found in the latest issue of Spectroscopy Europe. Http:/ www.spectroscopyeurope.com/TD 20 1.pdf. A few more links summarizing where this new development has been already integrated, can be found on. Http:/ nmrpredict.orc.univie.ac.at/. Saturday, February 9, 2008. Dealing with the 'translation' of an InChIKey back to a structural diagram via a 'lookup-service'. A few facts first:. Now all these systems exchange structures . 'A' g...

5

CSEARCH NMR-Database: Basic Misinterpretations of NMR-Data

http://csearch-nmr-data.blogspot.com/2008/03/basic-misinterpretations-of-nmr-data.html

Tuesday, March 4, 2008. Basic Misinterpretations of NMR-Data. I have created a series of pages on my webserver dealing with misinterpretations, typos and any other type of errors within NMR-data. I am definitely not talking about errors below 10ppm - I am talking about errors, which can be easily detected by application of appropriate computer algorithms using a few seconds of CPU-time. At the moment 2 examples are online - I promise 'More to come'! Stay tuned, check back! Already 4 examples online.

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nmr-analysis.blogspot.com

NMR Analysis, Processing and Prediction: Quadruplet, triplet … so simple?

http://nmr-analysis.blogspot.com/2014/12/quadruplet-triplet-so-simple.html

Sunday, 14 December 2014. Quadruplet, triplet … so simple? In the picture below I’m showing the ‘synthetic’ NMR spectrum of Ethanol. It has been synthesized using Mnova Spin Simulation. Capabilities and the experimental values (chemical shifts and couplings) taken from the NMR spectrum of ethanol recorded at 600 MHz in water, so the OH signal will not show up. But does this mean that this spectrum is actually composed by only 7 peaks? The answer is, of course not, there are many more peaks! For example, ...

nmr-analysis.blogspot.com

NMR Analysis, Processing and Prediction: Chemometrics under Mnova 9 - PCA

http://nmr-analysis.blogspot.com/2014/01/chemometrics-under-mnova-9-pca.html

Thursday, 9 January 2014. Chemometrics under Mnova 9 - PCA. This entry has been written by Dr. Silvia Mari, from R4R. Who has helped us to design and implement this module. Background: spectroscopy and chemometrics. 8220;For many years, there was the prevailing view that if one needed fancy data analyses, then the experiment was not planned correctly, but now it is recognized that most systems are multivariate in nature and univariate approaches are unlikely to result in optimum solutions.”. Tools into M...

nmr-analysis.blogspot.com

NMR Analysis, Processing and Prediction: PCA and NMR: Practical aspects

http://nmr-analysis.blogspot.com/2014/07/pca-and-nmr-practical-aspects.html

Thursday, 31 July 2014. PCA and NMR: Practical aspects. As of version 9.0, it is possible to perform. Data sets directly from within the. User Interface without having to resort to third party applications. The basic PCA functionality has been previously covered in this blog (. See Chemometrics under Mnova 9 – PCA. And in this entry we are going to discuss in more detail some more practical aspects, particularly on the different binning, filtering and scaling options. Choice of binning method: Sum vs Peak.

nmr-analysis.blogspot.com

NMR Analysis, Processing and Prediction: July 2014

http://nmr-analysis.blogspot.com/2014_07_01_archive.html

Thursday, 31 July 2014. PCA and NMR: Practical aspects. As of version 9.0, it is possible to perform. Data sets directly from within the. User Interface without having to resort to third party applications. The basic PCA functionality has been previously covered in this blog (. See Chemometrics under Mnova 9 – PCA. And in this entry we are going to discuss in more detail some more practical aspects, particularly on the different binning, filtering and scaling options. Choice of binning method: Sum vs Peak.

nmr-analysis.blogspot.com

NMR Analysis, Processing and Prediction: July 2011

http://nmr-analysis.blogspot.com/2011_07_01_archive.html

Tuesday, 26 July 2011. The bumpy road towards ASV. Figure: Photo taken during our bike climbing to Galibier (Lautaret) in the Tour de France 2011. So now I come to the purpose of ASV. I don't know of many (any) companies employing people to look at 50 spectra a day (except for specific, one-off projects). We at Mestrelab have been working for several years already to provide the most powerful and usable ASV software package. Of course, there's always room for improvement (as with the Alps, which we could...

nmr-analysis.blogspot.com

NMR Analysis, Processing and Prediction: Learn NMR FID

http://nmr-analysis.blogspot.com/2014/02/learn-nmr-fid.html

Friday, 28 February 2014. Last September, in SMASH 2013, I had the privilege of getting a personal demo from Tim E. Burrow of a cool iPad application he was developing that showed in a very nice way the basics of NMR data processing. This app simulates an FID and shows the effects on the corresponding FT spectrum when different apodization functions, zero filling or other time-domain operations are applied to the FID. Since that day, I nearly forgot about Learn NMR FID. In Glenn Facey’s blog.

nmr-analysis.blogspot.com

NMR Analysis, Processing and Prediction: Chemical Shift, Absolutely!

http://nmr-analysis.blogspot.com/2014/01/chemical-shift-absolutely.html

Tuesday, 7 January 2014. Chemical Shift, Absolutely! This entry has been written by Dr. Mike Bernstein - Thank you, Mike! We get help from a group working under the IUPAC [1] guise for their work in helping us calculate the chemical shift scale for all NMR-active nuclei [2]. That is, they provide us with a standard way to get the chemical shift precisely correct for any and all heteronuclear NMR spectra. That’s amazing - and hugely useful! So how does it work? Making it easy with Mnova. Note that by tapp...

nmr-analysis.blogspot.com

NMR Analysis, Processing and Prediction: February 2014

http://nmr-analysis.blogspot.com/2014_02_01_archive.html

Friday, 28 February 2014. Last September, in SMASH 2013, I had the privilege of getting a personal demo from Tim E. Burrow of a cool iPad application he was developing that showed in a very nice way the basics of NMR data processing. This app simulates an FID and shows the effects on the corresponding FT spectrum when different apodization functions, zero filling or other time-domain operations are applied to the FID. Since that day, I nearly forgot about Learn NMR FID. In Glenn Facey’s blog.

chemspider.com

ChemSpider Blog » Blog Archive » We Need an InChIKey Resolver and We Need It Now

http://www.chemspider.com/blog/we-need-an-inchikey-resolver-and-we-need-it-now.html

Building Community for Chemists. Enter your email address:. Laquo; The Nice People at ChemAxon. A Users Guide to The Process of Curating Identifiers on ChemSpider. We Need an InChIKey Resolver and We Need It Now. Posted by: Antony Williams in Uncategorized. By now you have likely all heard of a Digital Object Identifier. So how does all this relate to InChIKeys. One of my favorite reads). Is this good news? Yes Is it bad news? The InChIString contains details regarding the molecular formula of the molecu...

nmr-analysis.blogspot.com

NMR Analysis, Processing and Prediction: NMR for iPad and Android: Beta testing

http://nmr-analysis.blogspot.com/2015/05/nmr-for-ipad-and-android-beta-testing.html

Saturday, 2 May 2015. NMR for iPad and Android: Beta testing. We at Mestrelab are delighted to announce our first iPad / Android app ever,. You won’t find it in the google or iPad stores though as it is still in the final. But from these lines I’d like to welcome anyone willing to test it out. Just send me an email at carlos-at-mestrelab.com and I’ll be more than happy to give you the details on how to Beta test it for the platform of your choice. On the other hand, in order to edit or change any process...

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csearch-nmr-data.blogspot.com

CSEARCH NMR-Database

Thursday, April 8, 2010. CNMR-Predictions free of charge. Chemspider has launched C13-NMR predictions using the NMRSHIFTDB-database system. An (again critical) evaluation can be found at. Http:/ nmrpredict.orc.univie.ac.at/chemspider nmrshiftdb.html. I strongly recommend to take a textbook on Carbon-NMR and to rerun the examples I have shown on my webpage - otherwise you won't believe! In order to make the superior CSEARCH-technology available free-of-charge an interface can be found at. I hope that this...

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