Automated analysis and reporting LC/MS and NMR together for compound registration – A case study


A pharma company implements quality control of their compounds using both NMR and LC/MS before registration.

The analysis are generated in each individual format but they must consolidate these analysis.


Based on their requirements we have developed a Mnova script (R_NMR_MS.qs) which does all of this automatically.

The user opens an LC-MS and/or 1D 1H NMR spectrum, plus a structure in Mnova. Then he runs the script and Mnova will do the following analysis and reporting:

  • For NMR, it reprocesses the spectrum to make sure the apodization is right and baseline is corrected. Then it does peak picking and multiplet analysis. It displays the parameters table, the multiplets analysis results in a journal format, and shows two expansion areas of the spectrum (11 to 9ppm, and 5.5 to -0.5 ppm).
  • For LC-MS or GC-MS, it does the molecule match for both the positive and negative-polarized MS, and finds the retention time where the molecule ion and isotope peaks are bests matched. Using that retention time, it locates the UV peak in the PDA and reports its area as the UV purity.

The following screenshots shows the report with both NMR and MS in the same document:

One MS Solution

Solution for a general pharma company.