Chemometric Analysis in Raman Spectroscopy from Experimental Design to Machine Learning-based Modelling

Title data

Guo, Shuxia ; Popp, Jürgen ; Bocklitz, Thomas:
Chemometric Analysis in Raman Spectroscopy from Experimental Design to Machine Learning-based Modelling.
In: Nature Protocols. Vol. 16 (2021) . - pp. 5426-5459.
ISSN 1750-2799
DOI: https://doi.org/10.1038/s41596-021-00620-3

Official URL:

Abstract in another language

Raman spectroscopy is increasingly being used in biology, forensics, diagnostics, pharmaceutics and food science applications. This growth is triggered not only by improvements in the computational and experimental setups but also by the development of chemometric techniques. Chemometric techniques are the analytical processes used to detect and extract information from subtle differences in Raman spectra obtained from related samples. This information could be used to find out, for example, whether a mixture of bacterial cells contains different species, or whether a mammalian cell is healthy or not. Chemometric techniques include spectral processing (ensuring that the spectra used for the subsequent computational processes are as clean as possible) as well as the statistical analysis of the data required for finding the spectral differences that are most useful for differentiation between, for example, different cell types. For Raman spectra, this analysis process is not yet standardized, and there are many confounding pitfalls. This protocol provides guidance on how to perform a Raman spectral analysis: how to avoid these pitfalls, and strategies to circumvent problematic issues. The protocol is divided into four parts: experimental design, data preprocessing, data learning and model transfer. We exemplify our workflow using three example datasets where the spectra from individual cells were collected in single-cell mode, and one dataset where the data were collected from a raster scanning-based Raman spectral imaging experiment of mice tissue. Our aim is to help move Raman-based technologies from proof-of-concept studies toward real-world applications.

Further data

Item Type:	Article in a journal
Refereed:	Yes
Institutions of the University:	Faculties > Faculty of Mathematics, Physics und Computer Science > Department of Computer Science > Lehrstuhl Künstliche Intelligenz in der Mikroskopie und Spektroskopie > Lehrstuhl Künstliche Intelligenz in der Mikroskopie und Spektroskopie - Univ.-Prof. Dr. Thomas Wilhelm Bocklitz
Result of work at the UBT:	No
DDC Subjects:	000 Computer Science, information, general works > 004 Computer science 500 Science > 530 Physics
Date Deposited:	11 May 2023 09:16
Last Modified:	11 May 2023 09:16
URI:	https://eref.uni-bayreuth.de/id/eprint/76407