615,365,172 ¹³C-NMR spectra online for structure dereplication
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Does the FAIR-principle include responsibility ?
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Off-topic (in German language): ORF, GIS und Haushaltsabgabe - meine Meinung

615,365,172 ¹³C-NMR spectra online for structure dereplication
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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.

Known natural products are highlighted in the hitlist of proposed structures when doing a "Spectral Similarity Search". The first version was implemented on June 8^th, 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

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

615,365,172 ¹³C-NMR spectra online for structure dereplication
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Typo or already Insight - dont know
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Precise frequency: Micro-Hertz and below
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615,365,172 ¹³C-NMR spectra online for structure dereplication
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Peer-Reviewing and Responsibility to tax-payers
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603,795,172 ¹³C-NMR spectra online for structure dereplication
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593,795,172 ¹³C-NMR spectra online for structure dereplication
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583,795,172 ¹³C-NMR spectra online for structure dereplication
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573,795,172 ¹³C-NMR spectra online for structure dereplication
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563,795,172 ¹³C-NMR spectra online for structure dereplication
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553,795,172 ¹³C-NMR spectra online for structure dereplication
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543,795,172 ¹³C-NMR spectra online for structure dereplication
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533,795,172 ¹³C-NMR spectra online for structure dereplication
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Access to webserver changed from http to https

How to address the "CSEARCH Dereplication Engine" from another program (an own Graphical User Interface) ?
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523,795,172 ¹³C-NMR spectra online for structure dereplication
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User-rating of results coming from the "Spectral-Similarity Search" implemented
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513,795,172 ¹³C-NMR spectra online for structure dereplication
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Dereplication: Server #5 activated

508,795,172 ¹³C-NMR spectra online for structure dereplication
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503,795,172 ¹³C-NMR spectra online for structure dereplication
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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 Structure 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