Welcome to the CSEARCH / NMRPREDICT-Server

Lehre im Sommersemester 2016

NMR-Summerschool 2016

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

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

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





WILEY - European Journal of Organic Chemistry

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

Page written on: January 18th, 2014

Last update on: January 25th, 2016

All pages on this server are optimized for HDMI(1920x1080)-resolution