Mnova ElViS (User Manual)

Importance of the Topic

Optical spectroscopy techniques ranging from ultraviolet and visible to infrared, Raman and fluorescence are vital in analytical chemistry for characterizing materials, monitoring processes and supporting QA/QC across research and industry. The emerging challenges of large data sets, multivariate analysis and hyphenated methods require integrated software solutions to streamline spectral handling and interpretation.

Objectives and Study Overview

This work introduces the ElViS plugin within Mnova 14, aiming to provide a unified environment for loading, preprocessing, processing and analyzing diverse optical spectroscopy data. The overview guides users through routine workflows, advanced processing algorithms, batch automation and reporting features.

Methodology and Instrumentation

ElViS leverages Mnova 14 software complemented by the Electronic Vibrational Spectroscopic plugin. It supports major spectral formats including ASCII/CSV, JCAMP-DX, OPUS, Thermo Omnic and Galactic GRAMS. Key processing modules include:

• Unit conversion and custom axis labeling
• Baseline correction via Asymmetric Least Squares and multipoint interpolation
• Normalization methods: Standard Normal Variate, simple unit, probabilistic quotient
• Multiplicative Scatter Correction routines
• Smoothing algorithms: Savitzky-Golay, nonlocal means, median-Wiener, exponential
• Derivative calculation using Savitzky-Golay, robust noise and centered differences
• Peak picking: automatic, manual threshold and peak-by-peak modes
• Manual integration with interactive region adjustment
• Arithmetic operations for spectrum subtraction and addition
• Dynamic Processing Templates for batch automation

Key Results and Discussion

ElViS streamlines the spectral workflow by enabling drag-and-drop data import, flexible unit handling, interactive zooming and rapid application of baseline correction, smoothing and peak picking. Dynamic templates capture processing sequences for reproducible batch analysis, while real-time parameter adjustment enhances data quality and consistency. The plugin effectively prepares spectra for advanced chemometric modeling and hyphenated technique interpretation.

Benefits and Practical Applications

ElViS offers significant advantages in laboratory and industrial settings, including reduced hands-on processing time, consistent data preprocessing and integrated reporting. It supports reaction monitoring, process analytics, spectral database construction, HPLC-DAD and TGA-IR hyphenation studies and routine QA/QC operations.

Future Trends and Opportunities

Future developments are expected to focus on real-time process monitoring integration, cloud-based data management, AI-driven spectral interpretation, extension to hyperspectral imaging and seamless connectivity with emerging optical sensors. Enhanced chemometric pipelines and online deployment will further broaden application scope.

Conclusion

The Mnova/ElViS plugin provides a comprehensive, versatile platform for optical spectroscopy data analysis, addressing modern demands in data volume, multivariate workflows and industrial applicability. Its interactive tools and automated templates foster efficient, reproducible spectral processing across diverse analytical scenarios.

References

• Eilers P H C, Boelens H F M. Asymmetric least squares smoothing of data. Leiden University Medical Centre Report 1, 2005
• Institute of Electronics and Information Engineers. Journal Vol. 53, No.3, 2016
• Dieterle F, Ross A, Schlotterbeck G, Senn H. Probabilistic Quotient Normalization in NMR Metabolomics. Anal Chem. 2006;78:4281-4290