What can Mnova Gears do for you?

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Introduction

Launched with Mnova 14.1 Mnova Gears brings together all the years of experience where Mestrelab has been helping our customers with their automation solutions. We realized most of those projects had a common theme: Raw or historic analytical data that requires processing, analysis, reporting, saving and archiving. On the other hand, each step that the analytical data goes through requires different tools, data and level of expertise, with each organization choosing their own. With this in mind, we designed, developed, tested & validated Mnova Gears to automate analytical data workflows that follow common steps but are carried out in a variety of environments.

In-built flexibility

Data

Mnova Gears functionality can be used:

  • with historic data, or be triggered automatically when raw data is acquired
  • with any data Mnova can handle, including NMR, LC- and GC-MS, Raman, UV, or IR
  • to aggregate data generated by teams using different instruments and techniques, possibly working on different sites
  • to leverage the value of historic analytical data each time a new analysis is needed

Users

Human or machine, Mnova Gears can be used by:

  • Specialists users to develop methods, which includes automating workflows, defining analysis parameters, designing report templates, etc. Methods in turn can be saved to a library and rolled out to a whole organization, harmonizing protocols
  • Researchers, who can save their own method and apply all their routine tasks in one click
  • Lab technicians and other users can use the set-up methods to request an analysis and get a report in a few clicks and ensuring compliance with the organization standard methods
  • Machines too, as many automations by-pass the need for human interaction, e.g. Mnova Gears Automation reacts to new data being saved by a spectrometer, databases it in a raw data repository, launches a routine processing and a predetermined analysis, saves the results and notifies the chemist that everything looks ok.

Reporting & Archiving data

We think that data and results should be available to users in any format, screen, moment and location that they prefer. This is why Mnova Gears can:

  • Generate automated reports using customizable templates
  • Save in several file formats, e.g. .mnova, .pdf, .csv
  • Trigger email alerts to receive all reports generated, or only those that need reviewing
  • Build new data repositories, as well as leverage intrinsic value of existing ones
  • Support compliance documentation requirements in regulated markets
  • Take advantage of Mnova advanced reporting functionalities for specific workflows like DEL QC Profiling

Data Analysis

Can Mnova do the analysis? Then Mnova Gears probably can too! For example, Mnova Gears can:

  • Apply a processing protocol to raw data designed and tested by your specialists using Mnova, to automate routine tasks like baseline correction, apodization, zero filling, phase correction, referencing, etc.
  • Use Mnova’s advanced algorithmia by adding one of our Specialist or Advanced plugins to your workflow
  • Create your own analysis plugin in Mnova Gears via scripting

Examples

Drug Discovery

Is your team taking NMR spectra to characterize products or impurities? With Mnova Gears the following steps can be automated, freeing up your Specialist’s precious time!

  1. Compare a new spectrum with existing databases (internal or provided by third-parties)
  2. Identify whether the structure has been analysed in the past, choosing the detailed settings of how the comparison is carried out
  3. Find structures with similar 1H and 13C NMR to the current sample, to inform you of potential similar structures that can serve as a reference
  4. Create a report for the NMR specialist, including the new NMR spectrum, potential matches and similar structures that could be used as referencesExample of Mnova Gears in drug discovery

Purity

Using NMR for quantification? This is how easy it would be to set up your Purity determination experiments:

  1. Add the Purity Plugin to your workflow
  2. Set blind regions to be ignored
  3. Set your Purity settings or load pre-saved ones, specifying the reference library to be usedGene
  4. rate an automated report, following your own template

Concentration

  1. Process and analyze the data
  2. Select the peaks most suitable for quantitation
  3. Integrate those peaks as well as the reference ones (or use external reference values)
  4. Turn integrals into concentrations (from libraries or at the point of data acquisition)

Verify

Evaluate analytical data and make a judgment as to whether it is compatible with the structure proposed by the user in full automation mode (from libraries or at the point of data acquisition)

Other automations

  • QC Profiling
  • SMA – Mixtures Analysis
  • MS Purity
  • DB Search
  • Multiplet report
  • IUPAC Name
  • Peak Report
  • Spectrum Quality Assessor

Features

Tired of repeating simple, routine processing steps?
Free your time for some true NMR analysis by letting Mnova do the work in the background. You can choose to use the ‘Advised processing’, create processing templates or you can ask our help to implement ad hoc processing (customized).
Would you not prefer a machine to do some of these for you?

  • Baseline correction
  • Apodization
  • Zero filling
  • Phase Correction
  • Referencing
Create your own routine analyses and automate them
  • Customizable: Every step of workflow automation can be adapted to your specific needs, whether processing settings, advanced analysis algorithmia or the design of your reports
  • Scalable: The number of bricks (plugins) you can use is not limited, you can start with easy workflows and keep building towards complexity
  • Example workflows: We make it easy by loading some plugins with pre-sets. You can use them as such, or adapt them to better suit your own work
Create automatic workflows to archive data and results

Need to import your multiplet reports as csv? Got it!

Say your team has decided to follow a new data standard. You can specify the requirements in the standard in your output options, so all new data will be archived correctly. You could also create a workflow to automatically save your historic data to the new standard, harmonizing your formats across years and sites.

Mestrelab is always keen to add new import/export formats to its existing coverage, so do contact our support team if you have a specific request.

Mnova Gears includes Mnova Results Viewer to review & correct results

Experience how easy it is to view results in Mnova with the Results Viewer included in Mnova Gears.

Unconvinced by the results? The Results Viewer is not only pretty, it can also relaunch the evaluation of a selected dataset if the specialist thinks the automation results are not ok

Contact me!

 

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About Author

Lucía

Lucía studied Chemistry in her hometown, Santiago de Compostela, although she spent one year in Manchester and another one at the ENSCM, in Montpellier. She achieved a DPhil (also known as PhD elsewhere!) degree in Materials Science by Oxford University. Soon after she started her career in consulting working for the chemical, materials and food industries amongst others. Lucía currently works as Scientific and Regulatory Affairs Specialist at Mestrelab.

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