CSEARCH - News

2024-10-08

615,365,172 13C-NMR spectra online for structure dereplication
Details are given here

2024-09-08

615,365,172 13C-NMR spectra online for structure dereplication
Details are given here

2024-09-03

A Summary of Misassignments and wrong Structures published in Planta Medica
Details are given here

2023-09-07

Does the FAIR-principle include responsibility ?
Details are given here

2023-03-15

Off-topic (in German language): ORF, GIS und Haushaltsabgabe - meine Meinung

2023-03-08

615,365,172 13C-NMR spectra online for structure dereplication
Details are given here

2023-01-11

Structures given in the resulting hitlist obtained via a Spectral Similarity Search having additional information at PUBCHEM are linked to the corresponding record(s) there.

2022-12-19


Known natural products are highlighted in the hitlist of proposed structures when doing a "Spectral Similarity Search". The first version was implemented on June 8th, 2022 - others need to publish such a matter of course - I simply do it and make this feature available to everybody.

Which downloadable structures for free are used ?

COCONUT   Download
LOTUS   Download
SuperNatural 3.0   Download
NP-MRD   Download
NPASS   Download
NPAtlas   Download

2022-12-16

Off-topic (in German language): A1-Servicepauschale - ein Erklärungsversuch

2022-12-08

615,365,172 13C-NMR spectra online for structure dereplication
Details are given here

2022-02-17

Typo or already Insight - dont know
Details are given here

2022-02-16

Precise frequency: Micro-Hertz and below
Details are given here

2022-02-08

615,365,172 13C-NMR spectra online for structure dereplication
Details are given here

2022-01-10

Peer-Reviewing and Responsibility to tax-payers
Details are given here

2022-01-08

603,795,172 13C-NMR spectra online for structure dereplication
Details are given here

2021-12-08

593,795,172 13C-NMR spectra online for structure dereplication
Details are given here

2021-11-08

583,795,172 13C-NMR spectra online for structure dereplication
Details are given here

2021-10-08

573,795,172 13C-NMR spectra online for structure dereplication
Details are given here

2021-09-08

563,795,172 13C-NMR spectra online for structure dereplication
Details are given here

2021-08-08

553,795,172 13C-NMR spectra online for structure dereplication
Details are given here

2021-07-08

543,795,172 13C-NMR spectra online for structure dereplication
Details are given here

2021-06-08

533,795,172 13C-NMR spectra online for structure dereplication
Details are given here

2021-06-04

Paper published - Additional data given here




In case you want to try it yourself   
click the logo   

2021-05-31

Access to webserver changed from http to https

2021-05-20

How to address the "CSEARCH Dereplication Engine" from another program (an own Graphical User Interface) ?
Details are given here

2021-05-08

523,795,172 13C-NMR spectra online for structure dereplication
Details are given here

2021-05-02

User-rating of results coming from the "Spectral-Similarity Search" implemented
Details are given here

2021-04-08

513,795,172 13C-NMR spectra online for structure dereplication
Details are given here

2021-04-04

Dereplication: Server #5 activated

2021-03-08

508,795,172 13C-NMR spectra online for structure dereplication
Details are given here

2021-02-16

503,795,172 13C-NMR spectra online for structure dereplication
Details are given here

2021-01-31

500,000,000 13C-NMR spectra predicted - will be soon available for dereplication
"Only" 489 million online at the moment

2020-12-07

Similarity Search has moved from "nmrpredict.orc.univie.ac.at" to "c13nmr" - see dropdown-menu "Similarity Search" on main-page

2020-08-05

Status-page is online

2020-07-04

Some links to the previous 'NMRPREDICT-Server' have to be modified - the verification using "md5sum"-signatures are not furthermore working on these webpages, which are used for the examples

2020-07-01

c13nmr.at: New Domain for CSEARCH-Webservices

2020

2019

Molecules: Special Issue on "NMR Spectroscopy in Natural Product Structure Elucidation"




2015-09-04

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 "Minor Revision", "Major Revision" or "Reject", a Spectral Similarity Search using all predicted 13C-NMR spectra available will be launched using the given peaklist


2014-12-06

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

2011

The motivation to create this website

(Earlier located on "nmrpredict.orc.univie.ac.at")



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" !