Welcome to the CSEARCH / NMRPREDICT-Server

Molecules: Special Issue on "NMR Spectroscopy in Natural Product Structure Elucidation"

See here for details

Quality Considerations of Published NMR-Data

A Summary of Typos, Misassignments and Structure Revisions

Latest Publications

NPS Data Hub: a Web-based Community Driven Analytical Data Repository for New Psychoactive Substances

Aaron Urbas, Torsten Schoenberger, Charlotte Corbett, Katrice Lippa, Felix Rudolphi, Wolfgang Robien

Forensic Chemistry, 9, 76 (2018);   DOI:10.1016/j.forc.2018.05.003

NMReDATA, a standard to report the NMR assignment and parameters of organic compounds

Marion Pupier, Jean‐Marc Nuzillard, Julien Wist, Nils E. Schlörer, Stefan Kuhn, Mate Erdelyi, Christoph Steinbeck, Antony J. Williams, Craig Butts, Tim D.W. Claridge, Bozhana Mikhova, Wolfgang Robien, Hesam Dashti, Hamid R. Eghbalnia, Christophe Farès, Christian Adam, Pavel Kessler, Fabrice Moriaud, Mikhail Elyashberg, Dimitris Argyropoulos, Manuel Pérez, Patrick Giraudeau, Roberto R. Gil, Paul Trevorrow, Damien Jeannerat

Magnetic Resonance in Chemistry, 2018, 1-13;   DOI:10.1002/mrc.4737

Automatisierte Qualitätskontrolle von 13C-NMR-Daten

Haider, N. and Robien, W. (2016), Nachr. Chem., 64: 196–198

DOI: 10.1002/nadc.20164047147

A comprehensive review showing the application of the "CSEARCH-Robot-Referee" published in:
Progress in the Chemistry of Organic Natural Products

"A Critical Evaluation of the Quality of Published 13C NMR Data in Natural Product Chemistry

(Eds: A. Douglas Kinghorn, Heinz Falk, Simon Gibbons, Jun'ichi Kobayashi), Springer, Germany, 2017, 137–215. ISBN: 9783319497129

An interview with respect to my cooperation with Wiley

Wiley Data Checker available online; based on CSEARCH-Technology
having a very user-friendly interface

Wiley's announcement of the 13C-NMR Data Checker

Wiley Data Checker

Wiley's Data Checker on Twitter

And the winner is .....

Analytical and Bioanalytical Chemistry
"Through the looking-glass challenge"

I have ...
I want ...
The solution to your problem
A structure Proposal
A predicted 13C-NMR Spectrum
Use the CSEARCH-Robot-Referee
don't enter any lines
A Structure Proposal and
a 13C-NMR Peaklist
A Structure Verification
Use the CSEARCH-Robot-Referee
Enter as many lines as necessary
Optionally assign as many lines as possible
A Structure Proposal and
a 13C-NMR Peaklist
A Structure Verification
Use the Wiley Data Checker
based on CSEARCH technology
Enter your structure and the peaklist and
all will be done for you
A 13C-NMR Peaklist
A Structure Proposal
Use the Spectral Similarity Search
You can use this feature directly from Bruker's TOPSPIN
A 13C-NMR Peaklist and
hundreds/thousands of Structure Proposals
A Hitlist sorted by Similarity
Use the CSEARCH-Decision Engine
Please register before using these engines via email to "wolfgang.robien{-at-}univie.ac.at
it's free !

A few contributions to "Automatic Peer-Reviewing of NMR-Spectra"

  • Erlangen 2008
  • Erlangen 2010
  • Erlangen 2011
  • Erlangen 2012
  • Erlangen 2013
  • Erlangen 2014
  • Erlangen 2015
  • Erlangen 2016
  • Erlangen 2017
  • Chemietage-Salzburg 2017
  • Porto 2019 / 1st NMReDATA-Meeting@SMASH

  • Available Data in CSEARCH

    2015/Feb/01932,111+ 16,815
    2016/Feb/01954,458+ 22,347
    2017/May/01 1,020,075 + 65,617

    Available for free within CSEARCH-derived Applications

    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 &
    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:

  • HaveItAll / KnowItAll
  • MestReNova / NMRPredict&Mnova Verify
  • NMRPredict
  • TOPSPIN / CMC-se

  • Please, dont bother me with the old discussion about open source/open access:
    Open access is a PROPERTY and NOT A SEAL OF QUALITY

  • In any case, somebody has to pay for accessing information
  • Either the tax-payer in advance with the risk that a funded project is not successful
  • or the end-user, without any risk because (s)he can select an already established product

  • 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

    Peer-Reviewing of Carbon-NMR-Spectra

    Registration via email to Wolfgang.Robien[at]univie.ac.at

    is necessary before first usage

    Why do we need such a Robot-Referee for 13C-NMR assignments
    based on high-quality data and excellent algorithms ?

    The publication
    The referee-report
    The complete story

    I am quite sure you agree, that we do not want to solve future
    structure elucidation problems based on such "reference material" !

    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:

    • Better presentation of the result of the evaluation (feedback from the Berlin 2014 presentation)

    • Summary of all evaluations performed for a particular compound can be recalled (see table at the end of each evaluation page)

    • Every evaluation has a digital signature which can be verified online – manipulation of the resulting page is therefore impossible (the chance to manipulate a page successfully is below 1 : 10**40 ! For better understanding, this corresponds to the successful isolation of one molecule out of approximately 10 PetaMoles of substance)

    • The underlying distribution of each predicted value is analyzed in detail – The result is given together with the predicted chemical shift value

    • The Robot-referee evaluates a request as 'Major Revision' or 'Reject' – A similarity search using 74,000,000 predicted CNMR-spectra based on the PUBCHEM-Compounds is automatically launched

    New release of the CSEARCH-Robot-Referee from 2015-09-04 (Documentation)

    New features:

    • Create a private database – Every user can select previously performed evaluations as reference database for upcoming requests. It is strongly recommended to use only datasets of superior quality for this purpose. This user-database is fully searchable and contributes to every prediction/evaluation as CSEARCH-databases do.

    • Donate spectra to the public – There is a possibility to donate assignments after a predefined period of time for further use within CSEARCH-databases

    • Online help – When hovering with the mouse-cursor over certain text-portions a descriptive help-text pops up

    • QR-codes in "CSEARCH2go" – Whenever it might make sense, QR-codes have been implemented into the resulting webpages allowing to transfer your data to your mobile devices quite easily

    • Similarity-Search will be automatically started – Whenever the result of an evaluation is either "Major Revision" or "Reject", a Spectral Similarity Search using 74 millions of predicted 13C-NMR spectra will be launched using the given peaklist

    Using/Supporting the CSEARCH-Robot-Referee
    External Publications using CSEARCH-technology

    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

    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

    Assignment errors

    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

    Search for experimental spectra via INCHIKEYS

    Searching for existing experimental spectral data automatically from other programs

    INCHIKEY-Description and automatic search

    Cooperation partners using CSEARCH-data and/or CSEARCH-technology


    HaveItAll / KnowItAll

    MestReNova / NMRPredict&Mnova Verify



    TOPSPIN / CMC-se

    WILEY - European Journal of Organic Chemistry

    Wiley Data Checker available online

    Page written by: Wolfgang.Robien(-at-)univie.ac.at

    Page written on: January 18th, 2014

    Last update on: May 31st, 2017

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