Mnova MSChrom

Mnova MSChrom, developed by Mestrelab, is a comprehensive software solution for processing, analyzing, and reporting LC/GC-MS data from multiple instrument vendors. It provides a unified interface that supports data from Agilent, Bruker, JEOL, Thermo, Waters, and open formats such as mzData and mzXML, enabling scientists to work with diverse instrument outputs within a single environment. The tool is designed for organic chemists, medicinal chemists, QC experts, and analytical chemists across academic, government, and industrial settings.

Mnova MSChrom automates key analytical tasks including data importing and display, peak integration, background subtraction, extraction of mass chromatograms, molecule matching, and enumeration of molecular formulae. It also supports combined analysis of NMR and LC/GC-MS data within the same document, streamlining structure confirmation and compound registration workflows.

Core Benefits

• Provides a common interface to visualize and analyze data from different instrument vendors, reducing the need for multiple software tools.
• Makes analytical results searchable through integration with Mnova DB.
• Predicts isotope clusters of molecular formulae with various adducts and losses, enabling comparison with observed mass spectra.
• Improves efficiency by automating and customizing analysis and reporting in batch mode or in real-time using Mnova scripts.
• Verifies proposed structures by automatically matching molecular ion and isotope peaks, as well as MS/MS fragmentation peaks.
• Calculates MS peak purity, displaying curves associated with the most abundant mass peaks under a selected chromatogram peak.

Peak Purity Assessment with MCR-ALS

• Integrates the Multivariate Curve Resolution – Alternating Least Squares (MCR-ALS) algorithm for Peak Purity Assessment, available within the Peak Purity Options.
• Can be applied to any chromatographic channel with spectral information.
• Supports combination of multiple chromatographic channels to improve reliability and performance.
• Detailed results, including comprehensive tables and plots, can be visualized within the Advanced Chemometrics or BioHOS plugins (additional license required).

Molecule Matching and Structure Confirmation

• Automatic molecule matching allows users to import chemical structures and confirm matches with experimental data.
• Match criteria are fully customizable, including selection of adducts, losses, mass accuracy, and score thresholds.
• Enhanced Molecule Match Scoring includes a Mass Purity Threshold setting to eliminate chance matches and improve reliability.
• A threshold option for the number of lines in the Isotope Cluster improves match reliability for low signal-to-noise or heavy threshold data, common in open access setups.

Isotope Cluster Prediction

• Allows users to propose one or multiple molecular formulae and predict their mass peaks with a pre-defined list of adducts or losses.
• Automatically matches predicted molecular ion and isotopic peaks with experimental peaks when available.
• Users can select which prediction to display on the spectrum for direct comparison.

Chromatogram and Spectral Analysis Features

• Integrates peaks in TIC, MS, and UV/ELSD traces, supporting both automatic and manual integration.
• Generates Extracted Mass/Ion Chromatograms (EMC/EIC) for a given mass range or specific m/z value.
• Generates UV traces at a given wavelength from a DAD trace and extracts UV spectra at selected retention times from a PDA total absorbance chromatogram.
• Supports co-addition of mass spectra manually and selection of mass spectra based on TIC peaks, with or without background subtraction, in centroid or profile mode.
• Combines NMR and MSChrom data in the same document for integrated analysis and reporting.

Background Subtraction and Peak Picking

• Background subtraction capability applies mass spectra and UV subtraction to reduce impurities and noisy common peaks, enabling more precise data analysis.
• An Enhanced Peak Picking Algorithm offers an alternative to the classic algorithm, featuring Baseline Correction, smoothing, and Saturated Levels handling for overloaded peaks.
• The Blind Regions tool allows selective exclusion of unwanted regions such as solvent fronts in LC or column bleeding in GC, improving reproducibility and saving time.

Mnova MSChrom is available for Windows, macOS, and multiple Linux distributions including Debian, RHEL, and Ubuntu. It integrates with related Mestrelab products such as Mnova DB for data storage and search, Mnova Gears for automation workflows, and the Advanced Chemometrics and BioHOS plugins for extended chemometric analysis. A 45-day free trial is available for evaluation.