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Automatic Concentration Determination Of Compound Libraries by NMR

Complete Molecular Confidence for quantification (CMC-q)

Complete Molecular Confidence for quantification (CMC-q) is a complete workflow solution that facilitates automatic NMRbased quality assurance in batches.

  • CMC-q provides quick access to automated NMR quality assurance and quantification of larger batches of samples. Delivering accurate, precise information on sample concentration and water content in typical screening samples, CMC-q also marks questionable structures and provides a suggestion for spectral assignment. This isideally complemented with LC-MS information such as derived from Bruker‘s SmartFormula program.
  • Operating on a file-in, file-out basis, the user supplies an input file describing the samples to be measured, and receives an output file of results.
  • The spectra interpretation function can also analyze individual datasets and prepare spectra for publication or for further analysis.
  • Controls experiment setup
  • Manages data acquisition and processing
  • Automatically analyzes the data
  • Easy-to-use viewer for browsing andediting results
  • Export results to Excel or text files

CMC-q Workflow

Setup

  • Sample preparation from well plates
  • Samples accompanied by SD Files 
  • SD Files used for experiment set up

Acquisition

  • Experimental parameters for standard NMR experiments in deuterated solvents, and typical screening samples in non-deuterated DMSO

Analysis

  • Automatic NMR analysis of concentration, water content (for typical liquid store samples in non-deuterated DMSO), and plausibility with suggestion for assignment

Report

  • Automatic report generation with easy viewing and editing, exportable to Excel or text file formats

Quality of results

  • CMC-q analysis assigns concentrations to over 95% of all datasets
  • CMC-q also finds over 85% of the structures plausible, which the human expert found consistent.
  • On these, more than 90% of the automatically assigned concentrations deviate only 20% or less from the manual expert result.
  • This data was collected on about 2500 expert-interpreted spectra
  • The compounds are commercial Lipinsky rule compounds from TimTec’s APEX screening library and compounds from Actelion’s own compound library
  • Typically, 6-8ul samples in non-deuterated DMSO where used and data was acquired on 400 MHz instruments equipped with 1 mm MicroProbes and SampleJets. The turnover was a few minutes per sample.

Single and multiple result view

  • Overview window of scaled dots representing concentration levels
  • Dot color indicates structural plausibility status
  • Overview of water content
  • Concentration values that fall outside defined thresholds (low and high) can be highlighted
  • Modify integral ranges, assignments and other results easily in the interactive CMC-q viewer
  • User interaction can be logged

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