Mnova Gears – Fraction Analysis (Starting Guide)

Importance of Fraction Analysis in Preparative LCMS Workflows

Preparative liquid chromatography coupled with mass spectrometry is routinely used to purify target compounds in pharmaceutical and academic laboratories. Efficient fraction collection and rapid decision making are critical to minimize waste of solvent and time while ensuring product purity. The Fraction Analysis plugin automates evaluation of collected fractions by combining UV and MS data, reducing manual review and standardizing quality thresholds.

Objectives and Study Overview

This guide presents the setup, execution and review workflow for the Fraction Analysis plugin in Mnova Gears. It covers installation prerequisites, input data configuration, plugin parameterization for target identification and scoring, output formats and interactive review in the Results Viewer. The goal is to enable users to deploy fraction evaluation with minimal effort and integrate results into downstream quality control steps.

Methodology and Plugin Configuration

The workflow runs entirely within Mnova Gears, using preparative LCMS files as input. Target compounds can be defined by an embedded structure, dataset filename, parameter name or mapping file column. Chromatogram extraction uses selected UV or MS traces with manual or automatic time alignment. Peak detection and molecule matching are configurable locally for adduct identification and purity assessment. Two scoring metrics are applied to each fraction: MS purity (percentage of target plus defined adducts relative to all ions) and UV peak intensity (absolute or percentage of maximum). Thresholds for low, medium and high performance are set by the user. A quality control check flags excessive fraction counts.

Used Instrumentation

• Mnova MSChrom (version 15.0 or higher)
• Mnova Gears (version 2.5 or higher) with valid license

Main Results and Discussion

Upon execution, the plugin generates an HTML report summarizing each dataset's target, overall status, fraction counts and image snapshot of spectra. Detailed CSV and individual JSON files list retention times, peak heights, MS purities and recommended actions (qc, review or dispose). Mnova and PDF reports illustrate total ion chromatograms with colored fraction zones and detailed UV and MS spectra. The Gears Results Viewer displays plate maps, numerical tables and allows manual override of actions and reanalysis at sample or batch level.

Benefits and Practical Applications

• Accelerates decision making in preparative campaigns by automating fraction evaluation
• Standardizes purity and yield thresholds across users and instruments
• Generates multiple interoperable outputs for reports, databases and electronic notebooks
• Integrates seamlessly with Mnova Results Viewer for rapid visual review and adjustment

Future Trends and Potential Uses

As preparative workflows evolve, integration with real-time data acquisition and machine learning classifiers could further refine fraction selection. Expanded support for additional detectors, advanced spectral deconvolution and adaptive thresholding based on historical performance are promising developments. Automated cross-batch analytics and cloud-based result sharing will enable broader adoption in multiuser facilities.

Conclusion

The Fraction Analysis plugin provides a robust, user-configurable solution for rapid assessment of preparative LCMS fractions. By combining UV and MS purity metrics with customizable scoring logic, it streamlines purification workflows, reduces manual intervention and ensures consistent quality control.

References

This summary is based on the Fraction Analysis Starting Guide by Mestrelab Research S L, Document Number P N 462 R1, 2023.