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
[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
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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
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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
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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
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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...
qNMR: What is under the hood
Linear Mode
