Welcome to the NMRPREDICT-Server
powered by
Norbert Haider and Wolfgang Robien
Sommerschule „1D- and 2D-NMR Spectroscopy in Liquids“ - September 2014 now online
Latest News:
May
3rd, 2008:
An
analysis of the upgrades on NMRSHIFTDB and a few OPEN questions.
May
2nd, 2008:
A
list
of 2,388 literature citations coming from approximately 6,000
compounds has been published, where NMR data have been reassigned
during database generation and/or subsequent correction.
April
16th, 2008:
The
installation of my "Spectral
Similarity Search Engine" has been finished - a detailed
description can be found here.
April
11th, 2008:
The
registration for the NMR-Summerschool
at Niederöblarn has been closed. During the next few days all
preregistered colleagues will receive additional informations per
email.
March
31st, 2008:
Already
11 examples for severe
NMR-misassignments online. More to come ! A search within the
remark field of CSEARCH for the string 'reassign' revealed nearly
6000 (!!!) examples.
March
27th, 2008:
Link
to Carlos Cobas weblog
added
March
25th, 2008:
I
am now in my new office - here you see some slides from the "Home
of CSEARCH"
March
13th, 2008:
I
intend to show a few fotos of my new office, that everybody has an
impression about the 'Home of CSEARCH' - stay tuned !
March
11th, 2008:
Due
to the help of the people from our computing center (ZID), the
interruption of this server could be reduced to less than 1 hour,
when moving from my old office to my new one.
March
3rd, 2008:
A
new page summarizing NMR-misinterpretations
from the chemical literature is online - this page will be updated in
regular intervals. Stay tuned, check back !
March
3rd, 2008:
International
Conference on LC-NMR and Related Techniques: Challenges in Biological
Systems
March
1st, 2008:
Registration
for the "NMR-Summerschool
2008" at Niederöblarn possible
February
27th, 2008:
Article
in 'Spectroscopy Europe' about proton prediction - I had the
honour to contribute to a joint project between Ray Abraham
(University of Liverpool), Ernö Pretsch (ETH-Zürich), MESTRELAB
RESEARCH (Spain), MODGRAPH
(UK) and Wiley-VCh (Germany).
For 1D-examples see
here ....
For HSQC
and HMBC examples see here ....
February
12th, 2008:
Peak
number of http-requests exceeds 80,000 html & png - files per day
!
February
12th, 2008:
There
is a web version of SCIFINDER available - for
details see here
February
9th, 2008:
A
few remarks about a proposal of an 'InChIKey-resolver' - Tony
Williams original posting and a few
remarks on my blog.
February
6th, 2008:
A
new version of our SSSE
(Spectral Similarity Search Engine) has been released yesterday.
It is the successor of a system
installed during May 2006. The new
SSSE is able to search
1,5 billions spectral patterns in less than 1 second
(peak
performance), the average
performance is at 600,000,000 spectral searches per second.
January
31st, 2008:
Article
in 'Spectroscopy Europe' about the decision process when adding
new spectra into your reference database.
January
31st, 2008:
Article
in 'Spectroscopy Europe' on my cooperation with Wiley-VCh
and eMolecules
January
31st, 2008:
NMRPredict
as 'robot-referee'
- an example from the actual literature.
January
31st, 2008:
IUPAC
is pointing to our portal of NMR-reference spectra using InChIKeys -
see here for their list
of database providers
January
30th, 2008:
It
was a pleasure to me to work together with Ernö Pretsch (ETH-Zürich)
and Ray Abraham (University of Liverpool) on proton prediction.
Details of our successful cooperation can be found here
as a press release.
January
30th, 2008:
The
improved version of a H1-Prediction engine has been implemented into
MESTRELAB Research
MNova-program. 1D-
and 2D-structure
verification examples are given (download the corresponding
pdf's).
January
5th, 2008:
I
have started my 'CSEARCH
NMR-data weblog' providing information about new developments
within the CSEARCH-project.
January
2nd, 2008:
Another
massive CSEARCH-Upgrade - see here
December
18th, 2007:
A
"Structure_2_InChiKey"
conversion tool has been implemented by Norbert Haider - it allows
immediate lookup of experimental spectra.
December
14th, 2007:
The
University
of Mainz in-house database has been indexed using InChIKeys
and is also searchable via google. For an example click
here.
December
14th, 2007:
The
last CSEARCH-upgrade for this year has been integrated today - a
total number of 21,750
new spectra has been added during 2007.
December
12th, 2007:
InChIKey-pages
reflect actual
situation within the CSEARCH-Project
Dezember
11th, 2007:
InChIKeys
for upcoming
data in CSEARCH have been indexed by Google - for an example see
here.
Dezember
1st, 2007:
InChIKeys
for upcoming
data in CSEARCH online awaiting indexing by search engines. For
an example see
here.
November
29th, 2007:
InChIKeys
for upcoming
data in CSEARCH are under preparation - will be online around
December 1st, 2007. Indexing might take another couple of days. For
an example: see
here
November
29th, 2007:
All
310,000
pages holding InChIKeys and their associated spectral information
have been indexed by google.
November
28th, 2007:
Already
126,000 pages from NMRPREDICT.ORC.UNIVIE.AC.AT
holding
InChIKeys and their associated spectral information indexed with
google ! For a description
see here ! As an example search for the spectral data of
YLBURHKSBXHXES
November
28th, 2007:
H1-prediction
engines of E. Pretsch and R. Abraham and C13-prediction engine of W.
Robien have been integrated into MestreNova leading to an excellent
tool for structure-verification - for 1D-examples see
here ....
November
27th, 2007:
H1-prediction
engines of E. Pretsch and R. Abraham and C13-prediction engine of W.
Robien have been integrated into MestreNova leading to an excellent
tool for structure-verification - for HSQC
and HMBC examples see here ....
November
26th, 2007:
Examples
for beginners (read also comment-section): Basic
C-13 NMR Data Interpretation
November
26th, 2007:
Funny
claims about data-checking (read also comment-section) or 'How
to ignore nearly 50 years of an ongoing development'
November
19th, 2007:
Inchikeys
for CSEARCH & SPECINFO structures are available
November
19th, 2007:
Another
massive update of CSEARCH-Databases
Wolfgang
Robien joins Editorial Board of "Spectrabase"
700,000
spectra (MS,IR,NMR) of 500,000 compounds online - see
also a press release
The
scientific version of SPAM
Massive
CSEARCH Update Campaign - learn more .....
A
diversity analysis on real-world structures from the pharmaceutical
industry
A
follow-up of the NMRShiftDB debate
Spectrum
predictions based on a small and on a large database
A
few words about structural diversity - read it with some sense of
humor .....
How
many data do we need for prediction of CNMR-spectra ?
ACD's
CNMR/Predictor Software performs at 1.59ppm
on
the NMRShiftDB-data
MODGRAPH's
NMRPredict performs at 1.40ppm
for
the same dataset. This value is already corrected for a somewhat
higher overlap, because within NMRPredict some 345,000 C-NMR spectra
are available !
More
on the NMRShiftDB discussion .....
What is available here ?
Web
– based version of CSEARCH: Searchable by name, functional
group and partial structure
CSEARCH
technical reports
Ultrafast
compound identification based on 16,400,000
carbon-NMR spectra
calculated
for the PUBCHEM-compounds
and PUBCHEM-substances
A few words about quality and size of databases and performance of algorithms:
A Comparison of CSEARCH/NMRPredict and NMRShiftDB
Solvent-dependent
predictions in CSEARCH
NMRPredict's
response on Ryan' blog
My
response on Chemspider's blog
How
many data do we need for prediction of CNMR-spectra ?
A
few words about structural diversity ....
Spectrum
prediction based on a small and on a large reference collection
A
follow-up of the NMRShiftDB debate
A
diversity analysis on real-world structures from the pharmaceutical
industry
Massive
CSEARCH Update Campaign
Recommended Links:
NMRPredict available from MODGRAPH
NMRPredict on the Internet
NMRBenefit – a tool for optimizing spectrum assignment for extremely large databases
EMolecules - Ultrafast structure searching - the name has been changed - see their website for details [Remark Robien: My first intention was to name my spectral search engine based on the 16,4 millions carbon NMR spectra 'SPOOGLE' as an acronym based on 'SPectral gOOGLE' - it was a wise decision not to do so ! ]
NMR Processing software available from MESTREC
Last
update: June 13th, 2007 by Wolfgang Robien
Last modification:
March 13th, 2008
Wolfgang.Robien(at)univie-ac-at