Mestrelab > Verify

Verify

Automatic confirmation of structure identity based on NMR and/or LC/GC/MS data.

Automated structure verification is becoming more widely used to quickly reject incorrect structures prior to submission to company compound repositories and biological assays.

Licenses of Mnova NMR and NMRPredict are required to use Mnova Verify.

Automatic atom to peak assignments

Verify: 45-day free trial version

product_icon_download 1. Download

Verify is a plugin integrated in Mnova. No extra installer is required.

product_icon_install 2. Installation

Open Mnova and go to ‘Help/Get-Install Licenses’. Select ‘Evaluate’.

product_icon_license 3. License

Fill in the form to receive your trial license via e-mail.

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VERIFY

Specifications

Automatic handling of datasets to generate reports with minimum interaction!

Ask Mnova if your compound matches the desired structure!

  • Fully automatic analysis for singletons or batch data
  • Non-expert users can quick-check results
  • Mnova Verify checks whether the proposed compound is correct!
  • Flexibly accepts a variety of inputs and generate automatically fully customized reports.
  • Human readable reporting will warn you if any inconsistencies are found.

VERIFY

Features

Powerful algorithmia running behind the scenes

It consists of several working modules that interact to offer you the final result:

  • Full automated processing and analysis of 1D&2D NMR experimental data. (1H NMR, HSQC).
  • Full automated processing and analysis of LC/GC/MS experimental data (if available).
  • Generation of theoretical data for the proposed structures.
    • 1H, 13C and HSQC spectra prediction (Mnova NMRPredict).
    • Mass ion, isotopic cluster, fragmentation and MS/MS prediction.
  • Comparison between experimental and theoretical data.
  • Presentation/reporting of results using a novel scoring system.

An easy and flexible scoring system

It evaluates analytical data, making a compatibility judgment of the proposed structure. 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.

Then the system will rank the proposed structures and tell you quickly which one fits better with the experimental data.

If your results are unclear, you can easily re-work them in Mnova.

Automated batch & real-time modes

It provides QA for large volumes of data such as libraries or samples for registration QC.

The Batch mode uses the Mnova scripting engine for the verification of libraries, identifies samples that are not appropriate for assay submission. An html report is generated once you are happy with the results.

The real-time analysis (listener) mode is a fully unassisted verification analysis and report of your datasets as soon as they are acquired and found in a predefined location folder.

Both, batch and real-time automated modes require Mnova v.10 or higher. (NMR, NMRPredict and/or MS modules). Other modules such as Mnova DB or qNMR can be also used in these modes.

Academic, Government & Industrial

Markets

  • Pharmaceutical, chemical and food industries, research and QC environments
  • Process chemistry
  • Pharmaceutical compound libraries
  • Suitable for individual users, research groups as well as large institutions and companies