Welcome to the CSEARCH / NMRPREDICT-Server
Automatisierte Qualitätskontrolle von 13C-NMR-Daten
Haider, N. and Robien, W. (2016), Nachr. Chem., 64: 196–198
DOI: 10.1002/nadc.20164047147
don't enter any lines |
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a 13C-NMR Peaklist |
Enter as many lines as necessary Optionally assign as many lines as possible |
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a 13C-NMR Peaklist |
based on CSEARCH technology Enter your structure and the peaklist and all will be done for you |
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You can use this feature directly from Bruker's TOPSPIN |
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hundreds/thousands of Structure Proposals |
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it's free ! |
2014/Feb/01 | 915,296 | |
2015/Feb/01 | 932,111 | + 16,815 |
2016/Feb/01 | 954,458 | + 22,347 |
2017/May/01 | 1,020,075 | + 65,617 |
C13-NMR spectra used for the CSEARCH-Robot-Referee: | 340,554 for free |
Predicted C13-NMR spectra for Similarity-Searches: | 74,435,185 for free |
Evaluation of C13-NMR Assignments: | YES, see here |
C13-NMR based Spectral Similarity-Searches: | YES, see here |
Accessing evaluation directly from Bruker's TOPSPIN program family: | YES |
Accessing the Spectral Smilarity Search directly from Bruker's TOPSPIN program family: | YES |
Long-term storing of own spectral data: | YES |
Using own spectral data for prediction of C13-NMR chemical shifts: | YES |
Using own spectral data for evaluating new data: | YES |
Donating spectra to the community possible ? | YES |
Which type of classification is given ? | Similar to the usual classification of peer-reviewing: ACCEPT, MINOR & MAJOR REVISION and REJECT |
Is this "seal of approval" requested by journals? | YES; an increasingly number of referees is already requesting this evaluation |
What happens when the evaluation gives a MAJOR REVISION or REJECT ? | Depending on the personal setting a Spectral Similarity Search or a Structure Generation Process can be automatically launched |
Transfer of results to mobile devices possible: | YES, using QR-codes |
Can I cite the evaluation in my publication ? | YES, the given QR-code is a permanent URL |
Resulting pages are protected against manipulation: | YES |
Complete history of all requests for a certain compound visible: | YES, on a per-email basis |
Can I implement accessing this system into my "ELN"-software? | YES, ask for specifications |
Is this system already in use with a Chemistry-related journal ? | see here: European Journal of Organic Chemistry |
You need a more detailed evaluation including drilling down into your data: | Use a more sophisticated implementation of CSEARCH-technology and/or data from my commercial cooperation partners: |
Please, dont bother me with the old discussion about open source/open access: Open access is a PROPERTY and NOT A SEAL OF QUALITY Personally, I prefer the last possibility ! |
Screenshot from "ANALYTIK NewsFlash 19/2017"
All information on CSEARCH is given here,
not on Twitter, not on
Facebook
( both links in German language ) .....
CSEARCH-Derived Web-Services
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Peer-Reviewing of Carbon-NMR-Spectra Registration via email to Wolfgang.Robien[at]univie.ac.at is necessary before first usage
The publication |
Web-Interface for the "CSEARCH-Robot-Referee" ![]() Web-Interface for the "CSEARCH-Robot-Referee" (Mirrored) ![]() (Both need Javascript)
New release of the CSEARCH-Robot-Referee from 2014-12-06 (Documentation)
New features:
New release of the CSEARCH-Robot-Referee from 2015-09-04 (Documentation)
New features:
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Using/Supporting the CSEARCH-Robot-Referee | |
External Publications using CSEARCH-technology |
CSEARCH gives better prediction than 'nmrshiftdb' and 'nmrdb' Structural Relationships of Stemona Alkaloids Isoflavonoids and Coumarins from Glycyrrhiza uralensis The Stereostructure of Porphyra-334: An Experimental and Calculational NMR Investigation Correlation between 13C NMR chemical shifts and antiradical activity of flavonoids Combined LC/UV/MS and NMR Strategies for the Dereplication of Marine Natural Products Seinerzeit und heutzutage: Scoparin aus Besenginster |
Presentations of the CSEARCH-Robot-Referee |
Erlangen 2010 Erlangen 2011 Erlangen 2012 Erlangen 2013 Köln 2013 Bochum 2013 Erlangen 2014 Darmstadt 2014 Mainz 2014 Berlin 2014 ( Dr. Liermann / University of Mainz ) Linz 2014 Erlangen 2015 Innsbruck 2015 Wien 2015 Erlangen 2016 München 2016 Wien 2016
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Status of the CSEARCH-Robot-Referee |
Information about the CSEARCH-Robot-Referee ![]() Information about scheduled maintenance |
A few 'Highlights' of assignment errors as found in the literature |
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Spectral similarity-search based on 16,4 millions predicted CNMR-spectra calculated for the PUBCHEM-structures including ranking of resulting hitlist |
Spectral similarity search with ranking 16,4 millions of predicted CNMR-spectra |
Spectral similarity-search based on 71 millions predicted CNMR-spectra calculated for the PUBCHEM-structures without ranking of the resulting hitlist |
Spectral similarity search without ranking 71 millions of predicted CNMR-spectra / Pattern search |
Spectral similarity-search based on 74 millions predicted CNMR-spectra calculated for the PUBCHEM-structures with ranking, separate deviation for every shiftvalue and unknown multiplicities possible |
Spectral similarity search with ranking – latest version Recommended version: Feedback highly appreciated 74 millions of predicted CNMR-spectra ![]() |
Upgrade of CSEARCH-Databases including literature citations |
Development-Version: CSEARCH-Upgrade ![]() Release-Version: Databases within NMRPREDICT / MestreNova ![]() |
Searching for experimental C,P,F,N,O,B,Si-spectra available in a large variety of database- and prediction-programs |
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Searching for existing experimental spectral data automatically from other programs |
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Cooperation partners using CSEARCH-data and/or CSEARCH-technology |
MestReNova / NMRPredict&Mnova Verify WILEY - European Journal of Organic Chemistry Wiley Data Checker available online
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Page written by: Wolfgang.Robien(-at-)univie.ac.at
Page written on: January 18th, 2014
Last update on: May 31st, 2017