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 Rating: Thread Rating: 1 votes, 5.00 average. Display Modes
  #1  
Unread 05-30-2013, 09:38 AM
nmrlearner's Avatar
Senior Member
 
Join Date: Jan 2005
Posts: 22,204
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 qNMR: What is under the hood

qNMR: What is under the hood

I have blogged quite a few times about qNMR where I tried to cover some very basic concepts (here and here) and tricks on how to integrate overlapped multiplets (here). In my last post I announced the release of a new qNMR module for Mnova aimed at automating the quantitative analysis of NMR spectra in an efficient and robust way. Now I’m glad to write that a paper describing this functionality has now just been published in Analytical Chemistry:
Optimization and Automation of Quantitative NMR Data Extraction






More...

Source: NMR-analysis blog
Reply With Quote


Did you find this post helpful? Yes | No

Reply
Similar Threads
Thread Thread Starter Forum Replies Last Post
[NMR analysis blog] High-Throughput qNMR
High-Throughput qNMR http://4.bp.blogspot.com/-VJZ5IKVCIdg/UMsFynKj_oI/AAAAAAAAAuA/wav01c9zf2M/s1600/qNMR.jpg It is well known that NMR is a very convenient technique for quantification, provided the amount of the material is within the limits of detection in NMR.
nmrlearner News from NMR blogs 0 12-14-2012 08:57 PM
[NMR analysis blog] Basis on qNMR: Integration Rudiments (Part II)
Basis on qNMR: Integration Rudiments (Part II) My last post was a basic survey on different measurement strategies for peak areas. Manual methods such as counting squares or cutting and weighing, known as ‘boundary methods’ were introduced for historical reasons. These methods were first used by engineers, cartographers, etc, end then quickly adopted by spectroscopists and chromatographers. In the digital era, most common peak area measurement involves the calculation of the running sum of all points within the peak(s) boundaries or by other quadrature method (e.g. Trapezoid, Simpson,...
nmrlearner News from NMR blogs 0 08-21-2010 09:12 PM
[NMR analysis blog] Basis on qNMR: Integration Rudiments (Part I)
Basis on qNMR: Integration Rudiments (Part I) First a quick recap. In my last post I put forward the idea that integration of NMR peaks is the basis of quantitative analysis. Before going any further, I would like to mention that, alternatively, peak heights can also be used for quantitation, but unless some special pre-processing is employed (see for example P. A. Haysa, R. A. Thompson, Magn. Reson. Chem., 2009, 47, 819 – 824, doi) measurement of peak areas is generally the recommended method for qNMR assays. In this post I will cover some very basic rudiments of NMR peak areas...
nmrlearner News from NMR blogs 0 08-21-2010 09:12 PM
[NMR analysis blog] Basis on qNMR: Intramolecular vs Mixtures qNMR
Basis on qNMR: Intramolecular vs Mixtures qNMR A bit of historical background NMR has won its reputation as a powerful tool for structure determination of organic molecules. In addition to the information provided by chemical shifts and coupling constants, the quantitative relationships existing between the peaks (or groups of peaks - multiplets) arising from the various nuclides in the sample has proven pivotal for the assignment and interpretation of NMR spectra. Despite the fact that the concept of quantitative NMR (qNMR) has been coupled to NMR since the early 1950, shortly...
nmrlearner News from NMR blogs 0 08-21-2010 09:12 PM
[NMR analysis blog] Basis on qNMR: Rudiments
Basis on qNMR: Rudiments http://3.bp.blogspot.com/_-MfflvAgRls/SwgqmEW0Y2I/AAAAAAAAAgs/kvnVoDo_Cms/s400/Intro1.jpgWhen I started playing drums, so many years ago, I kept hearing about so-called "Drum Rudiments". By that time, I was too young to realize how important they were and to me, they appear just as boring and repetitive exercises. However, rudiments (basic building blocks or "vocabulary" of drumming) are absolutely essential to master drums (something I have to admit I never achieved :-) ) In the last few years I’ve had the opportunity to meet and interact with many chemists...
nmrlearner News from NMR blogs 0 08-21-2010 09:12 PM


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 - 2022, 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 01:06 AM.


Map