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

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

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

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

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

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

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

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

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
Details are given here

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
Details are given here

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
Details are given here

Peer-Reviewing and Responsibility to tax-payers
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603,795,172 ¹³C-NMR spectra online for structure dereplication
Details are given here

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
Details are given here

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

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

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

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

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
Details are given here

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
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 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