Using Mnova Gears to Automatically Process and Report NMR & LC/MS Data in Real-Time at Genentech

After two introductory webinars to the tool presented by our colleague Dr. Gary Sharman, we wanted to continue this Mnova Gears webinar series by sharing more in-depth use cases. Different users from big and small Pharmas and Universities will be telling us how they have automated their analytical data workflows using Mnova Gears.

ABSTRACT

To streamline the workflow of the analytical data processing, data reporting and management of registered compounds in our SMDI database, we have collaborated with Mestrelab Research over the past two years to build an efficient and automated workflow using Mgears and other Mnova software. In this new workflow, the 1D/2D NMR and LCMS raw data from multiple instruments (Bruker, Agilent, and Thermo) are detected in real-time and paired with the expected chemical structure.

Next, the NMR data are processed and analyzed (FT transform, phase/baseline correction, peak picking and multiplet analysis etc.), and together with the LCMS data, the proposed structure is verified by comparing the expected molecular ion and isotope pattern, the predicted NMR spectra and peak assignments.

The results are reported in one document in a predefined format for both NMR and LCMS. Then, the reports are saved to a Mnova DB and Genentech SMDI database.

This process happens in real-time without human intervention. Currently the system is running constantly 24/7 serving users who have access to the SMDI database. All users can easily retrieve the reports from SMDI data browser or by searching the Mnova DB. After user reviewing and revising in Mnova, the reports can be saved back to the databases.

What to expect

A demonstration of how Mnova Gears was set up and run at Genentech’s labs.

Key points

• Mnova Gears effectively streamlines the workflow of analytical data processing and reporting
• Mnova Gears creates “live” and interactive analytical data reports in SMDI, Genentech’s database
• “Live” analytical data reports stored in Mnova DB make retrieving old analytical data for review and publication much easier

Who should attend?

Scientists in pharma, biotech and other fields who want to automate NMR and LCMS data processing and reporting.

Presenter: Yanzhou Liu (Scientific Manager, Genentech)

I have been working in pharmaceutical industry as a medicinal chemist and NMR spectroscopist for more than 20 years. Currently, I manage the NMR facilities in Discovery Chemistry Department at Genentech.