Mnova Advanced Chemometrics

Mnova Advanced Chemometrics, developed by Mestrelab Research, is a powerful plugin for the Mnova analytical chemistry platform that brings sophisticated multivariate analysis capabilities to spectral data workflows. It is designed for advanced users — including medicinal chemists, analytical chemists, biochemists, and biologists — who require robust chemometric techniques for in-depth data exploration, regression, and classification.

The plugin provides an all-in-one solution that seamlessly integrates spectral processing, binning, and analysis within a single, user-friendly interface. By combining recognised statistical methods with intuitive visualisation tools, Mnova Advanced Chemometrics enables researchers to manage complex datasets efficiently and derive meaningful insights with minimal workflow complexity.

Key Benefits

• All-in-one workflow: Seamlessly handles spectral processing, binning, and analysis in a single platform with just a few clicks.
• Recognised chemometric methods: Incorporates PCA, PLS, and SIMCA for advanced data analysis and unsupervised chemometrics.
• Powerful and intuitive interface: Provides a user-friendly design for a streamlined analysis experience.
• Improved classification and prediction: Classifies samples using SIMCA and builds predictive models with PLS regression.
• Noise and outlier reduction: Effectively reduces noise and detects outliers to ensure accurate and reliable results.
• Expandable capabilities: Functions as an expandable plugin with Higher Order Structure (HOS) capabilities, powered by Mnova BioHOS.

Core Features and Analytical Tools

• MCR Tool for Peak Purity Assessment (new in Mnova 15.1): An MCR tool based on the MCR-ALS algorithm is available for peak purity assessment in LCMS data. It provides comprehensive tables and plots to streamline LCMS data analysis and enhance decision-making. This tool is available with the Advanced Chemometrics or BioHOS plugins and requires an MSChrom plugin licence.
• Partial Least Squares (PLS) Regression: Facilitates comprehensive analysis and accurate prediction of dependent variables from independent variables such as binned spectra, while providing intuitive graphical evaluation tools for deeper insights.
• SIMCA Model Classification: A powerful statistical method for supervised classification of data, enabling researchers to categorise and analyse complex datasets with precision. It enhances the accuracy of data interpretation through structured classification techniques.
• Advanced PCA Analysis: Offers a rich set of tools for comprehensive data exploration and visualisation, including quantile plots for 1D NMR with a comparison tool, plot labels display, enhanced selection and interactivity in Scores and Loadings plots, and additional distance calculation options in Scores plots.

Related Applications

• Metabolomics
• Mixture Analysis
• Ligand Screening and Binding

Mnova Advanced Chemometrics is available as a plugin for the Mnova platform and is compatible with Windows, macOS, and multiple Linux distributions including Debian 13, RHEL 8/9/10, Ubuntu 22.04/24.04, and AppImage. It integrates closely with related Mnova products such as Mnova Core (NMR), BioHOS, SMA Mixtures Analysis, and MANIQ, providing a comprehensive ecosystem for analytical chemistry data analysis. A 45-day free trial is available for evaluation.