Synthetic spectral libraries for Raman model calibration
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Author (Corporation)
Publication date
08.07.2025
Type of student thesis
Course of study
Type
01A - Journal article
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Parent work
Analytical and Bioanalytical Chemistry
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DOI of the original publication
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Related research data
Series
Series number
Volume
417
Issue / Number
Pages / Duration
5675-5689
Patent number
Publisher / Publishing institution
Springer
Place of publication / Event location
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Abstract
Raman spectroscopy has become increasingly popular in the process analytical technology (PAT) landscape due to its versatility and predictive capability in bioprocesses. However, model building remains a time-consuming and cost-intensive task. Building upon a fast calibration workflow based on physical pure compounds spiking in water, this work explores the novel use of in silico spiking of pure spectral fingerprints of various analytes. Through data fusion, a synthetic spectral library (SSL) is created that combines base spectra information from mammalian cell culture runs with matrix variability, as well as pure component spectra in water, aiming to greatly reduce the cost and time required for efficient model building. The findings indicate that the in silico addition of pure compounds provides spectral information comparable to physically spiked measurements. Consequently, this approach allows for the generation of an extensive number of information-rich spectra, forming a robust foundation for various regression algorithms and enhancing Raman calibration of existing spectral databases.
Keywords
IR spectroscopy/Raman spectroscopy, Modeling, Process analytical technology, Synthetic data
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ISBN
ISSN
1618-2642
1618-2650
1618-2650
Language
English
Created during FHNW affiliation
Yes
Strategic action fields FHNW
Publication status
Published
Review
Peer review of the complete publication
Open access category
Hybrid
License
Citation
Hellequin, L., Borras, V., Romann, P., Vishwanathan, N., Souquet, J., & Villiger, T. (2025). Synthetic spectral libraries for Raman model calibration. Analytical and Bioanalytical Chemistry, 417, 5675–5689. https://doi.org/10.1007/s00216-025-05985-y