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An easy and flexible scoring system

 

Mnova Verify evaluates analytical data and makes a judgment as to whether it is compatible with the structure proposed by the user. The output consists of:

  • A summary for each proposed structure which shows a quality score that ranges from -1.0 to +1.0. This is the combination of the score and the significance.
  • A detailed result for each of tests that the software has applied.

 

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Rank several proposals

 

When you have a reaction with two potential outcomes, it might not be too obvious to know which one of the structures is the correct one. We can also use Mnova Verify to rank the proposed structures and tell quickly which one fits better with their experimental data.

 

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Interact with your results. Make your own decision!

 

Once the system has shown you the results, you will have to check the records that do not offer a clear result, and keep working on them in Mnova.

 

 

Powerful algorithmia running behind the scenes

 

Mnova Verify consists of several modules that interact to offer the user the final result:

  • Full processing and analysis of 1D&2D NMR experimental data
  • Full processing and anlysis of LC GC MS data (if available)
  • Generation of theoretical data for the proposed structures
  • Comparison of experimental with theoretical data
  • Presentation/reporting of results

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Processing and analyzing analytical data

 

Mnova Verify system will reliably import, process and analyze raw experimental data in full automation. It is necessary to optimize all the analytical data processing and analysis steps, typically performed by a chemist when interacting with the data, without any kind of user interaction.

The system also works reliably by using solely routine experiments such as 1H NMR, HSQC and LCMS or GCMS when there is not the possibility to run additional time consuming experiments such as HMBC, 13C-13C INADEQUATE, etc.

 

Generation of theoretical data

 

Once the structures have been imported in the system, it is necessary to generate theoretical data ready for comparison with the parsed, processed and analyzed experimental data. In the case of our system, it is necessary to predict.

  • 1H, 13C and HSQC spectra (Mnova NMRPredict)
  • Mass ion prediction, isotopic cluster prediction, fragmentation and MSMS prediction.

Comparison of experimental with theoretical data

 

Once we are at the point where we have both theoretical and experimental data, the next step or challenge in an Automatic Structure Verification workflow is to compare both, identify the differences and evaluate how important those differences are and whether they mean or do not mean that the structure proposed may be incorrect.

Mnova Verify uses a novel scoring system to handle these challenges, which could be considered to be inspired in jury dynamics or game theory.

 

 

A complete platform to build your automatic workflows

 

Mnova Batch Verify evaluates analytical data and makes a judgement as to whether it is compatible with the structures proposed by the user in full automation mode (from libraries or at the point of data acquisition).

An automated batch mode

 

The objective in this case is to provide QA for large volumes of data (libraries or samples for registration QC) which are potentially not being looked at.  ´Eyes on data´ is a very significant challenge and Mnova Verify provides part of the solution. This Batch mode of verification of libraries, easily identifies samples that are not appropriate for assay submission.

Different applications will require different solutions. The objective is to give the user the information necessary to make decisions for resource allocation.  Business objectives need to be defined by the user to get true value from the system!

This Mnova scripting engine, applied by the user, will run through different sets of spectra against a set of molecules placed in location predefined by the user.

 

 

batch verify in action

 

Below you can see an example of the Mnova Batch Verify viewer with results of a 70 well plate. An html report can be generated once you are happy with the results and no further processing is required. From here you can also save your results in your corporate database or Mnova DB.

 

 

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Is there a possibility of a fully unassisted verification analysis?

Yes, you can run Mnova Batch verify as a “Listener” mode. Mnova Verify will analyze and report your datasets as soon as they are acquired and they reach your predefined location folder.

Software requirements for Batch and Listener Mnova Verify modes:

 

We recommend you to use Mnova v.10 (NMR and/or MS) and Mnova NMRPredict as minimum requirements. Mnova DB to store analyzed compounds and qNMR for automated purity calculations can be used as well.

 

 

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An application example:

Mnova Verify is being used in different applications in industry. You can watch the following video-webinar given by Dr. Markus Shade, Scientific Manager at Grünenthal GmbH. It describes how chemists can obtain rapid and automated experimental verification of the chemical structure and purity of small molecule substances using Mnova Verify software.