Welcome to the CSEARCH / NMRPREDICT-Server




Lehre im Sommersemester 2016



NMR-Summerschool 2016



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
Assign as many lines as possible
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"


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

  • Erlangen 2010
  • Erlangen 2011
  • Erlangen 2012
  • Erlangen 2013
  • Erlangen 2014
  • Erlangen 2015
  • Erlangen 2016

  • Available Data in CSEARCH

    2014/Feb/01915,296
    2015/Feb/01932,111+ 16,815
    2016/Feb/01954,458+ 22,347

    Available for free within CSEARCH-derived Applications

    C13-NMR spectra used for the CSEARCH-Robot-Referee:321,065 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:

  • HaveItAll / KnowItAll
  • MestReNova / NMRPredict&Mnova Verify
  • NMRPredict
  • SPECINFO
  • 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 !



    Seen in an Austrian newspaper named "Heute" (Aug 6th, 2015)




    All information on CSEARCH is given here, not on Twitter, not on Facebook .....






    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 67,000,000 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



    CAS-Registryfile

    HaveItAll / KnowItAll

    MestReNova / NMRPredict&Mnova Verify

    NMRPredict

    NMRShiftDB

    SPECINFO

    TOPSPIN / CMC-se

    WILEY - European Journal of Organic Chemistry




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

    Page written on: January 18th, 2014

    Last update on: April 5th, 2016


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