Mnova SMA (User Manual)

Summary: Mnova SMA 3.1 User Manual

Importance of Topic

• Streamlines quantitative analysis of complex mixtures using NMR data in research, QA/QC and industrial settings
• Offers method storage, sharing and version control to ensure consistency across laboratories
• Integrates alerts and reporting tools to highlight potential errors and facilitate data review
• Supports reproducible workflows with customizable calculations, processing templates and batch automation

Goals and Software Overview

• Introduce the Simple Mixture Analysis (SMA) plugin for Mnova software, version 3.1
• Describe the setup of analysis methods, library management and sample processing
• Demonstrate reporting options, result visualization, review and update capabilities

Methodology and Key Features

• Library management: create, select and import methods (including AssureNMR files) into .exp experiments
• Mixture definition: three modes for adding components – manual entry, Mnova document import, or database assistant
• Compound configuration: define reference type (internal, external PULCON, Bruker PULCON), spectral acquisition parameters, multiplet ranges and number of nuclei
• Quantitation equations: built-in concentration, mass or purity formulae, custom user equations and PULCON parameter integration
• Calculation options: SNR computation, relative area checks, coupling constant and multiplicity alerts
• Processing templates: apply tailored spectral processing steps per nucleus or dimension
• PCA compatibility: export data for multivariate analysis and direct PCA execution (requires Chemometrics plugin)
• Interactive results table: color-coded compounds, alerts panel, dynamic sorting, smart cuts and real-time update of multiplet ranges

Benefits and Practical Applications

• Accelerates routine quantitation by automating repetitive tasks and parameter checks
• Improves data quality through built-in alerts and visual indicators for anomalies
• Facilitates regulatory compliance and documentation with customizable quick and advanced reports (PDF, HTML, CSV, XML, Mnova)
• Enhances collaboration via shareable libraries and method templates

Future Trends and Possibilities

• Tighter integration with cloud-based spectral databases and laboratory information management systems
• Incorporation of machine learning for automated peak assignment and error prediction
• Real-time remote analysis and reporting through web interfaces
• Expanded support for hyphenated techniques and multi-nuclei workflows

Conclusion

Mnova SMA 3.1 provides a comprehensive, flexible and user-friendly platform for accurate mixture quantitation by NMR. Its library system, customizable workflows and robust reporting tools make it well suited for academic, industrial and regulatory laboratories seeking reproducible and high-throughput analyses.