1D- and 2D-NMR Summerschool 2010 at Niederöblarn
Summerschool on Molecular Spectroscopy 2010 at Oppurg
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
A short version including the URL
has been posted in the Guestbook of NMRShiftDB on March 14th, 2007 /
10.00 am. Every entry must be approved by the administrator on
NMRShiftDB. On March 15th, 2007 / 13.00 there was still no approvement
- therefore the above given header and the link to the page showing the
analysis of data-quality of NMRShiftDB-data according to
CSEARCH-criteria has been inserted here. (Wolfgang Robien, March 15th,
2007 at 1.20pm)
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