Welcome to the CSEARCH / NMRPREDICT-Server

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

Available Data in CSEARCH

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

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 &
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 !

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

European Journal of Organic Chemistry

BRUKER TOPSPIN & CMC-se

External Publications using CSEARCH-technology

CSEARCH gives better prediction than 'nmrshiftdb' and 'nmrdb'

Proisocrinins A−F, Brominated Anthraquinone Pigments from the Stalked Crinoid Proisocrinus ruberrimus

Structural Relationships of Stemona Alkaloids

Pelianthinarubins A and B, Red Pyrroloquinoline Alkaloids from the Fruiting Bodies of the Mushroom Mycena pelianthina

Heliespirones B and C: Two New Plant Heliespiranes with a Novel Spiro Heterocyclic Sesquiterpene Skeleton

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

HPTLC Bioautography Guided Isolation of α-Glucosidase Inhibiting Compounds from Justicia secunda Vahl (Acanthaceae)

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

SPECINFO

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 18^th, 2014

Last update on: May 31^st, 2017

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

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 !

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: 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 !