513,795,172 13C-NMR spectra online for structure dereplication
Details are given here
Dereplication: Server #5 activated
508,795,172 13C-NMR spectra online for structure dereplication
Details are given here
503,795,172 13C-NMR spectra online for structure dereplication
Details are given here
500,000,000 13C-NMR spectra predicted - will be soon available for dereplication
"Only" 489 million online at the moment
Similarity Search has moved from "nmrpredict.orc.univie.ac.at" to "c13nmr" - see dropdown-menu "Similarity Search" on main-page
Status-page is online
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
c13nmr.at: New Domain for CSEARCH-Webservices

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


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


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 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" !