BioNMR
NMR aggregator & online community since 2003
BioNMR    
Learn or help to learn NMR - get free NMR books!
 

Go Back   BioNMR > NMR community > News from NMR blogs
Advanced Search



Jobs Groups Conferences Literature Pulse sequences Software forums Programs Sample preps Web resources BioNMR issues


Webservers
NMR processing:
MDD
NMR assignment:
Backbone:
Autoassign
MARS
UNIO Match
PINE
Side-chains:
UNIO ATNOS-Ascan
NOEs:
UNIO ATNOS-Candid
UNIO Candid
ASDP
Structure from NMR restraints:
Ab initio:
GeNMR
Cyana
XPLOR-NIH
ASDP
UNIO ATNOS-Candid
UNIO Candid
Fragment-based:
BMRB CS-Rosetta
Rosetta-NMR (Robetta)
Template-based:
GeNMR
I-TASSER
Refinement:
Amber
Structure from chemical shifts:
Fragment-based:
WeNMR CS-Rosetta
BMRB CS-Rosetta
Homology-based:
CS23D
Simshift
Torsion angles from chemical shifts:
Preditor
TALOS
Promega- Proline
Secondary structure from chemical shifts:
CSI (via RCI server)
TALOS
MICS caps, β-turns
d2D
PECAN
Flexibility from chemical shifts:
RCI
Interactions from chemical shifts:
HADDOCK
Chemical shifts re-referencing:
Shiftcor
UNIO Shiftinspector
LACS
CheckShift
RefDB
NMR model quality:
NOEs, other restraints:
PROSESS
PSVS
RPF scores
iCing
Chemical shifts:
PROSESS
CheShift2
Vasco
iCing
RDCs:
DC
Anisofit
Pseudocontact shifts:
Anisofit
Protein geomtery:
Resolution-by-Proxy
PROSESS
What-If
iCing
PSVS
MolProbity
SAVES2 or SAVES4
Vadar
Prosa
ProQ
MetaMQAPII
PSQS
Eval123D
STAN
Ramachandran Plot
Rampage
ERRAT
Verify_3D
Harmony
Quality Control Check
NMR spectrum prediction:
FANDAS
MestReS
V-NMR
Flexibility from structure:
Backbone S2
Methyl S2
B-factor
Molecular dynamics:
Gromacs
Amber
Antechamber
Chemical shifts prediction:
From structure:
Shiftx2
Sparta+
Camshift
CH3shift- Methyl
ArShift- Aromatic
ShiftS
Proshift
PPM
CheShift-2- Cα
From sequence:
Shifty
Camcoil
Poulsen_rc_CS
Disordered proteins:
MAXOCC
Format conversion & validation:
CCPN
From NMR-STAR 3.1
Validate NMR-STAR 3.1
NMR sample preparation:
Protein disorder:
DisMeta
Protein solubility:
camLILA
ccSOL
Camfold
camGroEL
Zyggregator
Isotope labeling:
UPLABEL
Solid-state NMR:
sedNMR


Reply
Thread Tools Search this Thread Rate Thread Display Modes
  #1  
Unread 08-22-2010, 02:09 AM
nmrlearner's Avatar
Senior Member
 
Join Date: Jan 2005
Posts: 23,137
Points: 193,617, Level: 100
Points: 193,617, Level: 100 Points: 193,617, Level: 100 Points: 193,617, Level: 100
Level up: 0%, 0 Points needed
Level up: 0% Level up: 0% Level up: 0%
Activity: 50.7%
Activity: 50.7% Activity: 50.7% Activity: 50.7%
Last Achievements
Award-Showcase
NMR Credits: 0
NMR Points: 193,617
Downloads: 0
Uploads: 0
Default Quality Analysis of Journals with respect to their C13-NMR Data

Quality Analysis of Journals with respect to their C13-NMR Data

I have analyzed the combined CSEARCH and SPECINFO - collections, which are commercially available via http://chemgate.emolecules.com and as NMRPREDICT via http://www.modgraph.co.uk/ , with respect to the quality of the underlying data and their origin in a large variety of journals.

The result of this investigation has been reviewed in 'Trends in Analytical Chemistry' and is available here:

http://dx.doi.org/10.1016/j.trac.2009.03.012

I hope that this paper promotes the integration of spectral similarity searches and spectrum prediction engines during the peer-reviewing process. The largest NMR-database available is the combined CSEARCH+SPECINFO collection named NMRPredict (available from MODGRAPH, see http://www.modgraph.co.uk/ ) holding some 450,000 spectra at the moment with the expectation of massive upgrades in the near future. Details about the ongoing data-extraction process can be found on:

http://nmrpredict.orc.univie.ac.at/c...ite/update.htm

The integration of the CSEARCH-based prediction engines into data processing programs is also possible - the available DLL fits into MESTRENOVA ( http://www.mestrec.com/ ) and into Bruker's TopSpin-program ( http://www.bruker-biospin.com/topspin.html ).


Stay tuned - more to come ! Despite my 'impressive office', which can visited on http://nmrpredict.orc.univie.ac.at/c...f_CSEARCH.html ;-))

Wolfgang Robien



Go to the CSEARCH NMR-Database blog for more info.
Reply With Quote


Did you find this post helpful? Yes | No

Reply
Similar Threads
Thread Thread Starter Forum Replies Last Post
[NMRwiki tweet] nmrwiki: How to improve quality of CBCANH #nmr data? http://qa.nmrwiki.org/question/258/3dnmr-cbcanh-experment
nmrwiki: How to improve quality of CBCANH #nmr data? http://qa.nmrwiki.org/question/258/3dnmr-cbcanh-experment nmrwiki: How to improve quality of CBCANH #nmr data? http://qa.nmrwiki.org/question/258/3dnmr-cbcanh-experment Source: NMRWiki tweets
nmrlearner Twitter NMR 0 05-13-2011 07:41 AM
[NMR tweet] NMR of Aloe Vera for Quality Control: NMR of Aloe Vera, Exova provides analysis by nu
NMR of Aloe Vera for Quality Control: NMR of Aloe Vera, Exova provides analysis by nuclear magnetic resonance with... http://bit.ly/aNlj0c Published by RadiantEuphoria (Radiant Euphoria) on 2010-10-25T02:43:37Z Source: Twitter
nmrlearner Twitter NMR 0 10-25-2010 02:55 AM
Biomolecular NMR data analysis.
Biomolecular NMR data analysis. Related Articles Biomolecular NMR data analysis. Prog Nucl Magn Reson Spectrosc. 2010 May;56(4):329-45 Authors: Gryk MR, Vyas J, Maciejewski MW
nmrlearner Journal club 0 10-19-2010 04:51 PM
[CSEARCH NMR-Database blog] Quality Analysis of Journals with respect to their C13-NMR Data
Quality Analysis of Journals with respect to their C13-NMR Data I have analyzed the combined CSEARCH and SPECINFO - collections, which are commercially available via http://chemgate.emolecules.com and as NMRPREDICT via http://www.modgraph.co.uk/ , with respect to the quality of the underlying data and their origin in a large variety of journals. The result of this investigation has been reviewed in 'Trends in Analytical Chemistry' and is available here: http://dx.doi.org/10.1016/j.trac.2009.03.012 I hope that this paper promotes the integration of spectral similarity searches and...
nmrlearner News from NMR blogs 0 08-22-2010 02:08 AM
[CSEARCH NMR-Database blog] Quality Analysis of Journals with respect to their C13-NMR Data
Quality Analysis of Journals with respect to their C13-NMR Data I have analyzed the combined CSEARCH and SPECINFO - collections, which are commercially available via http://chemgate.emolecules.com and as NMRPREDICT via http://www.modgraph.co.uk/ , with respect to the quality of the underlying data and their origin in a large variety of journals. The result of this investigation has been reviewed in 'Trends in Analytical Chemistry' and is available here: http://dx.doi.org/10.1016/j.trac.2009.03.012 I hope that this paper promotes the integration of spectral similarity searches and...
nmrlearner News from NMR blogs 0 08-22-2010 02:07 AM
[NMR analysis blog] Mnova 6.0, at last! GSD, Line Fitting, Data Analysis, handling of LC/GC/MS data and m
Mnova 6.0, at last! GSD, Line Fitting, Data Analysis, handling of LC/GC/MS data and much more! It's been over 6 weeks since my last post on this blog but don’t worry, I haven’t been idle. On the contrary, I have a very good excuse for this lack of posts: We all at Mestrelab have been working very hard trying to get version 6.0 of Mnova finished. Now I’m delighted to announce that we have done it and version 6.0 is finally available for download from our Web site. This is certainly a major upgrade of the software in which we have put a lot of work and passion. It brings a number of...
nmrlearner News from NMR blogs 0 08-21-2010 09:12 PM
Biomolecular NMR Data Analysis
Biomolecular NMR Data Analysis Publication year: 2010 Source: Progress in Nuclear Magnetic Resonance Spectroscopy, In Press, Accepted Manuscript, Available online 2 March 2010</br> Michael R., Gryk , Jay, Vyas , Mark W., Maciejewski</br> More...
nmrlearner Journal club 0 08-16-2010 03:50 AM
Journals
Journals Applied Magnetic Resonance Applied Magnetic Resonance provides an international forum for the application of magnetic resonance in physics, chemistry, biology, medicine, geochemistry, ecology, engineering, and related fields. Applied Magnetic Resonance publishes original articles with a strong emphasis on new applications of the technique and on new experimental methods. Routine applications to structural chemistry are outside the scope of the journal. Applied Spectroscopy Reviews Applied Spectroscopy Reviews provides the latest information on the
ale51 BioNMR Wiki 0 01-29-2005 03:36 AM


Thread Tools Search this Thread
Search this Thread:

Advanced Search
Display Modes Rate This Thread
Rate This Thread:

Posting Rules
You may not post new threads
You may not post replies
You may not post attachments
You may not edit your posts

BB code is On
Smilies are On
[IMG] code is On
HTML code is Off
Trackbacks are Off
Pingbacks are Off
Refbacks are Off



BioNMR advertisements to pay for website hosting and domain registration. Nobody does it for us.



Powered by vBulletin® Version 3.7.3
Copyright ©2000 - 2024, Jelsoft Enterprises Ltd.
Copyright, BioNMR.com, 2003-2013
Search Engine Friendly URLs by vBSEO 3.6.0

All times are GMT. The time now is 08:10 AM.


Map