Mnova ElViS (User Manual)

Importance of the Topic

Optical spectroscopy techniques such as UV/Vis, NIR/MIR, Raman, and fluorescence are indispensable in both research and industrial settings for qualitative and quantitative characterization of materials. Advances in data acquisition, processing power, and multivariate analysis call for robust software solutions capable of handling large datasets, automated workflows, and integrated chemometric approaches, ensuring reproducibility and efficiency across laboratories and on production lines.

Objectives and Overview

The Electronic Vibrational Spectroscopic (ElViS) plugin in Mnova 14 is designed to streamline the entire workflow for a broad range of optical spectroscopy methods over wavelengths from 100 nm to 100 µm. Key goals include support for multi-spectral and hyphenated techniques, easy data import/export, flexible preprocessing, automated analysis, and professional reporting, addressing modern trends in laboratory and industrial analytics.

Methodology and Instrumentation

ElViS operates as a software module within the Mnova environment. It supports a variety of file formats, including:

• ASCII (.txt, .csv)
• JCAMP-DX (.jdx, .dx, .jcm)
• OPUS (.0, .1…)
• Thermo Nicolet Omnic (.spa)
• Thermo Galactic GRAMS (.spc)

Imported spectra can be visualized as single traces or stacked plots, with interactive unit conversion for both axes. Built-in routines handle baseline correction, normalization, scatter correction, smoothing, derivative computation, peak picking, integration, arithmetic operations, and batch processing via customizable templates.

Main Features and Discussion

• Baseline Correction: Implements Asymmetric Least Squares (AsLS) and Multipoint algorithms for robust removal of background signals.
• Normalization: Offers Standard Normal Variate (SNV), simple unit scaling, integral, and vector length normalization, as well as Probabilistic Quotient Normalization (PQN) for Raman datasets.
• Multiplicative Scatter Correction (MSC): Reduces baseline shifts and tilts in diffuse reflectance spectra.
• Smoothing and Derivatives: Provides Savitzky–Golay, Exponential, Wiener, and Nonlocal Means filters, plus first and second derivatives for enhanced peak resolution and baseline removal.
• Peak Picking and Integration: Supports automatic, manual threshold, and peak-by-peak labeling, alongside interactive integration for quantitative analysis of spectral regions.
• Processing Templates: Enables creation and application of processing scripts (*.mnp) for consistent batch treatment of multiple datasets.
• Data Analysis and Arithmetic: Includes graphing, subtraction/addition of spectra, and generation of reports and parameter tables for downstream interpretation.

Benefits and Practical Applications

ElViS simplifies routine and advanced optical spectroscopy tasks, reducing manual intervention and potential errors. It accelerates spectral interpretation in domains such as reaction monitoring, quality control in pharmaceuticals and polymers, process analytics, and development of spectral databases. Professional reporting and export options facilitate collaboration and regulatory compliance.

Future Trends and Opportunities

Evolving analytical demands suggest growth in real-time process monitoring, miniaturized and portable spectroscopic sensors, and tighter integration with machine learning for predictive analytics. Further development may focus on cloud-based data management, enhanced hyphenation support (e.g., HPLC-Raman), and automated anomaly detection in industrial workflows.

Conclusion

The Mnova ElViS plugin delivers a comprehensive, user-friendly platform for processing and analyzing a wide array of optical spectroscopy datasets. By combining flexible preprocessing, powerful chemometric tools, and customizable automation, it addresses the challenges of high-throughput and industrial spectroscopy, fostering reliable and reproducible insights.

Reference

1. Eilers P.H.C., Boelens H.F.M., “Baseline Correction with Asymmetric Least Squares Smoothing,” Leiden University Medical Centre Report, Vol. 1, 2005.
2. Journal of The Institute of Electronics and Information Engineers, Vol. 53, No. 3, 2016.
3. Analytica Chemica Acta, 2006, 78, 4281–4290.