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Bruker Announces Complete Molecular Confidence ™ Solution for Small Molecule Characterization

Date Posted: Thursday, May 22, 2008

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At Pittcon 2008, Bruker Corporation announced its new Complete Molecular Confidence (CMC) solution, a comprehensive, integrated toolkit for on-the-fly molecular formula determination and automated or interactive structure verification for small molecules.

The Complete Molecular Confidence solution can deliver publication quality results and high-confidence analytical support for claiming intellectual property for synthetic compounds, according to company.

The CMC solution yields a single comprehensive report, called the Molecular Profile™, including metrics for the quality of the fit of the molecular formula, as well as of other sum formula candidates, if any.

The CMC Molecular Profile report can also provide a probability with which a small molecule structure can be verified, as well as metrics on the purity and approximate quantity of the sample.

The Complete Molecular Confidence solution for small molecule sum formula determination and structure verification involves the integrated use of Bruker’s NMR and ESI-Qq-TOF mass spectrometers.

The new Bruker microTOF-Q II with its SmartFormula 3D generates the often molecular formulae for molecules up to 1 kDa in mass by utilizing the combination of exact mass and high-fidelity isotopic ratios of both MS and MS/MS data.

While exact mass is a prerequisite for the determination of the molecular elemental composition, even 1-2 ppm mass accuracy in most cases will yield a large number of possible empirical formulas.

SmartFormula 3D is a breakthrough method that combines the exact mass and isotopic profiling on both MS and MS/MS spectra from the same molecule in order to greatly reduce the number of candidate sum formulae, often down to just one candidate.

The Bruker Avance™ III NMR system is used for a preset menu of 1D and 2D NMR experiments, which are analyzed iteratively by comparing predicted structures to the molecular sum formulas derived from SmartFormula 3D, thus leading to high fidelity molecular structure verification.

The combination of NMR and SmartFormula 3D leads to structure validation with unprecedented confidence. In addition, the NMR data is also used to provide semi-quantitative analyte amounts and analyte purity information.

“The Complete Molecular Confidence solution is an ideal tool for synthetic and medicinal chemists,” commented Kim Colson, Ph.D., the Bruker U.S. Business Development Manager for the pharmaceutical and biotech industry. She continued: “Sample logging can be automated using Bruker’s SampleTrack™ software.

NMR and ESI-Qq-TOF data are acquired and a single Molecular Profile report is generated, indicating the probability that the measured structure is consistent with the expected structure.

In addition, the Molecular Profile contains information on the sample’s purity as well as its approximate quantity. The Molecular Profile report can be submitted ‘as is’ to a compound archive.”

Bruker says that, in addition to synthetic and medicinal chemistry, the Complete Molecular Confidence solution is also suited for quality control and integrity screening of existing compound libraries in the pharmaceutical industry.

Further Information: http://www.bruker.com/

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