Welcome to the CSEARCH / NMRPREDICT-Server

Lehre im Wintersemester 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"

Available Data in CSEARCH

2014/Feb/01	915,296
2015/Feb/01	932,111	+ 16,815
2016/Feb/01	954,458	+ 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	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
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

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

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

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

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

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

Recommended version: Feedback highly appreciated

74 millions of predicted CNMR-spectra