Quantitative NMR

Reliable Concentration Determination

In Drug discovery, a majority of expensive, false positive screening results originate from erroneous assumptions on the concentrations of screening compounds. NMR has been proven to be superior to other typical methods used for concentration determination1.
Here we present a complete workflow for determining NMR-based high quality concentrations, that benefits from a significant degree of automation.

Analysis proposals are presented in an intuitive GUI that automatically generates concentration reports for entire wellplates.
 

automatic batch quantification
Intuitive GUI for manual control of automatically generated CMCQ results
single sample quantification
Quantitative NMR experiments are used to on a double suppresison spectrum in non-deuterated DMSO to determine the concentration, either by artificial “ERETIC” or by PULCON

Customized Projects

CMCQ: Fully integrated workflow
Quantitative NMR minimizes human interaction via efficient workflow automation

Quantitative NMR experiments can be acquired in minutes in full automation, even on microliter quantities in non-deuterated DMSO. The method can be combined with a SampleJet™ autosampler and any HR probe, and the RT MicroProbes™ or the 1.7 mm MicroCryoProbe™ for small volumes.
In addition to single sample quantification the workflow includes automatic experiment setup and analysis for whole well-plates from standard SDF files.
The artificial-intelligence-based core of the software analyzes the NMR spectrum, identifies proton numbers in the spectrum and proposes concentrations. The water content in DMSO can also be determined automatically.
 

References

1: Steve Lane, Bob Boughtflower, Ian Mutton, Clare Paterson, Duncan Farrant, Nick Taylor, Zoe Blaxill, Carol Carmody, and Phil Borman: Anal. Chem. 2005, 77, 4354-4365.