Welcome to the CSEARCH / NMRPREDICT-Server




Lehre im Wintersemester 2014





The Austrian Way of University Funding

(seen on April 2nd, 2014 in „Salzburger Nachrichten“)




Forschung und Leere …..






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)




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 )


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 48 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

Test-version: Feedback highly appreciated

48 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




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

Page written on: January 18th, 2014

Last update on: December 6th, 2014