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.

• 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