Poster note: Fully automated structure verification of organic compounds by combining high resolution accurate MS with NMR data analysis

Here we describe a new approach which automates structure verification for (synthetic) chemists…

One of the greatest bottlenecks during the drug development process in pharmaceutical industry is to rapidly verify structures. This basic task frequently involves MS/ NMR experts. Here we describe a new approach which automates structure verification for (synthetic) chemists. This greatly reduces the number of cases that have to be dealt with by the “expert”. Verification results, for the user, are visualized with a red/yellow/green classification.

The chemist obtains this single combined classification with reject option for NMR and MS data. Further visual inspection of the data is possible (fig. 1) but not mandatory.

Methods

The workflow for MS analysis includes:

• Novel isotope pattern validation procedure
• Automatic recalibration
• Validation of high resolution accurate mass (HRAM) data
• Search for target compounds using high-accuracy monoisotopic m/z
• Extracted ion chromatogram (XIC), bas-peak chromatogram (BPC) and average spectrum calculation
• Masking of saturation effects