On-the-fly NMR Synthesis Control Using Bruker’s Automation Technologies

Amongst Bruker’s extensive range of high-performance products for pharmaceutical R&D, are two powerful technologies designed to optimize NMR analysis and ensure users get the maximum value from their instruments. In this webinar, Bruker product manager Bjoern Heitmann will discuss the SmartDriveNMR software and the CMC-assist data analysis tool. These products are designed to enhance the quality and reliability of results during NMR structure verification and synthesis control.


Presenter Biographical

Bjoern Heitmann

Bjoern Heitmann, Bruker BioSpin

  • 1993-1999 studies in physics in Heidelberg, Germany (Vordiplom) and Bonn, Germany (Diplom): Laserphysics
  • 1999-2003 Ph.D. studies in Regensburg, Germany, Institut für Biophysik und physikalische Biochemie (Prof. Brunner und Prof. Kalbitzer): Protein NMR
  • 2003-2004 PostDoc in Cambridge, USA, MIT - Chemistry Department (Prof. Kemp): NMR investigations on peptides
  • 2004-2006 PostDoc in Munich, Germany, TU - Chemistry Department (Prof. Glaser): NMR method development
  • 2006- Bruker BioSpin R&D
  • 2016- Product Manager CMC-assist and SmartDriveNMR


What to expect

Bjoern will describe the SmartDriveNMR software that is included free of charge with Bruker’s current line of spectrometers. It provides optimized data acquisition together with automated structure verification to help users establish whether the substances they have synthesized are correct.

A sample is submitted to the spectrometer, along with details of the sample (e.g. the molecular structure) and any time limitations. The instrument collects a simple and fast 1D 1H NMR spectrum and an algorithm in the software decides, on-the-fly, whether any additional experiment should be carried out, depending on the verification confidence, the allocable measurement time and the complexity of the problem. Any potential follow-up experiment is measured with optimized parameters deduced from the initial 1D 1H experiment to assure high data quality and optimal use of the spectrometer.

Users do not have to take the verification results generated in automation for granted. The CMC-assist, a comprehensive data analysis tool (also free of charge at the instrument) can be used to review them. The operator can then interactively change/refine the results or proceed with generating a report. CMC-assist processes all 1D and 2D spectral data and automatically analyzes consistency and different experiment types.

Throughout the seminar, descriptions of the technologies’ features will be tied in with examples of how valuable and reliable they are, to allay any fears people may have about handing control over to the spectrometer. Bjoern will cover the additional experiments that SmartDriveNMR may suggest such as solvent suppression and 2D experiments, especially heteronuclear single quantum correlation (HSQC) spectra. The main aim of the presentation is to ensure users of Bruker’s spectrometers are aware of how the structure verification capabilities can enhance laboratory performance.


6th September 2017

Who should attend

The webinar will be of interest to anyone in pharma and academia (mainly chemistry and organic synthesis) who uses NMR in R&D. The talk will be relevant to NMR experts who have a comprehensive understanding of molecular structures and to non-experts who simply want to obtain structure verifications based on minimal input.

Other Webinars from Bruker BioSpin - NMR, EPR and Imaging

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