Mnova Gears – Purity (Starting Guide)

Importance of the topic

Determination of compound purity and potency by quantitative nuclear magnetic resonance is a key step in pharmaceutical development, quality control and research. Automated batch and real-time analysis accelerates decision making, reduces human error and ensures reproducibility across large sample sets.

Study objectives and overview

This guide describes how to configure and run a complete batch purity analysis using the Gears Purity 3.0.1 plugin within the Mnova Gears platform. It covers data input, processing setup, plugin configuration, report customization and result review.

Methodology and instrumentation

Software environment

• Mnova application with Gears Purity plugin
• Mgears Tools ribbon for launching and configuring analyses

Sample data input

• Disk, database or real-time acquisition sources
• Essential metadata in each spectrum: sample weight (SW), molecular weight (MW), reference compound code (CR)
• Optional parameters such as reference weight (RW), smiles format molecules (SM) or number of scans (NS)

Processing setup

• Apply processing templates or auto-processing advice
• Upload custom scripts for advanced spectral treatment

Purity plugin configuration

• Add experiment and reference libraries
• Enable replicate detection for grouped spectra
• Choose integration method: sum-based, peak-based (GSD) or edited sum
• Define reference peak handling and auto-adjustment
• Select multiplet calculation options or custom scoring rules
• Set average calculation mode: simple or weighted

Report generation

• Use default or custom layout templates
• Include sections such as title, main result, multiplet table, analysis conditions and errors
• Customize fonts and table structure

Output options

• PDF, Mnova document or database export
• Timestamped output folders with HTML index and CSV summary

Main results and discussion

After analysis, results are organized in a date-time stamped folder containing subfolders for Mnova and PDF files. An HTML index presents average purity values with links to individual reports. Detailed review in the Mgears Viewer or the standard Mnova Purity plugin displays global purity percentages, concentration, standard deviation and relative standard deviation. Autoselected multiplets are highlighted; manual adjustments update results in real time. Error messages and hints improve troubleshooting and workflow robustness.

Benefits and practical applications

Automated purity analysis offers

• High throughput processing of large datasets
• Consistent and reproducible quantitative results
• Integrated error checking and feedback
• Customizable reporting for regulatory and research needs
• Compatibility with real-time monitoring in continuous processes

Future trends and opportunities

Advances may include cloud-based orchestration of Gears workflows, integration with laboratory information management systems, machine learning-driven multiplet selection, expanded metadata handling for complex mixtures and real-time adaptive analysis driven by live process data.

Conclusion

Gears Purity 3.0.1 simplifies and standardizes quantitative NMR purity assessments through an intuitive interface, flexible configuration and robust reporting. Its automation capabilities support both routine QA/QC tasks and advanced research applications.

Reference

Gears Purity Manual 3.0.1
MyGears Automated Triplicate qNMR Application Note