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Comparability of Raman Spectroscopic Configurations: A Large Scale Cross-Laboratory Study

Shuxia Guo 1, 2 Claudia Beleites 2 Ute Neugebauer 1, 2 Sara Abalde-Cela 3 Nils Kristian Afseth 4 Fatima Alsamad 5 Suresh Anand 6 Cuauhtemoc Araujo-Andrade 7 Sonja Aškrabić 8 Ertug Avci 9 Monica Baia 10 Malgorzata Baranska 11 Enrico Baria 12, 13 Luis Batista de Carvalho 14 Philippe de Bettignies 15 Alois Bonifacio 16 Franck Bonnier 17 Eva Maria Brauchle 18 Hugh Byrne 19 Igor Chourpa 17 Riccardo Cicchi 6, 20 Frédéric Cuisinier 21, 22 Mustafa Culha 9 Marcel Dahms 1, 2 Catalina David 15 Ludovic Duponchel 23 Shiyamala Duraipandian 19 Samir El-Mashtoly 24 David Ellis 25 Gauthier Eppe 26 Guillaume Falgayrac 27 Ozren Gamulin 28 Benjamin Gardner 29 Peter Gardner 25 Klaus Gerwert 30 Evangelos Giamarellos-Bourboulis 31 Sveinbjorn Gizurarson 32 Marcin Gnyba 33 Royston Goodacre 34 Patrick Grysan 35 Orlando Guntinas-Lichius 36 Helga Helgadottir 32 Vlasta Mohaček Grošev 37 Catherine Kendall 38 Roman Kiselev 2 Micha Kölbach 39 Christoph Krafft 2 Sivashankar Krishnamoorthy 35 Patrick Kubryck 39 Bernhard Lendl 40 Pablo Loza-Alvarez 7 Fiona Lyng 19 Susanne Machill 41 Cedric Malherbe 26 Monica Marro 7 Maria Paula M. Marques 42 Ewelina Matuszyk 43 Carlo Francesco Morasso 44 Myriam Moreau 23 Howbeer Muhamadali 34 Valentina Mussi 45 Ioan Notingher 46 Marta Pacia 43 Francesco Pavone 12, 20 Guillaume Penel 27 Dennis Petersen 47 Olivier Piot 5 Julietta Rau 48 Marc Richter 39 Maria Krystyna Rybarczyk 49 Hamideh Salehi 21 Katja Schenke-Layland 18 Sebastian Schlücker 50 Markus Schosserer 51 Karin Schütze 52 Valter Sergo 53 Faris Sinjab 46 Janusz Smulko 33 Ganesh Sockalingum 5 Clara Stiebing 2 Nick Stone 54 Valérie Untereiner 5 Renzo Vanna 44 Karin Wieland 55 Jürgen Popp 1, 2 Thomas Bocklitz 1, 2, *
* Corresponding author
Abstract : The variable configuration of Raman spectroscopic platforms is one of the major obstacles in establishing Raman spectroscopy as a valuable physicochemical method within real-world scenarios such as clinical diagnostics. For such real world applications like diagnostic classification, the models should ideally be usable to predict data from different setups. Whether it is done by training a rugged model with data from many setups or by a primary-replica strategy where models are developed on a ‘primary’ setup and the test data are generated on ‘replicate’ setups, this is only possible if the Raman spectra from different setups are consistent, reproducible, and comparable. However, Raman spectra can be highly sensitive to the measurement conditions, and they change from setup to setup even if the same samples are measured. Although increasingly recognized as an issue, the dependence of the Raman spectra on the instrumental configuration is far from being fully understood and great effort is needed to address the resulting spectral variations and to correct for them. To make the severity of the situation clear, we present a round robin experiment investigating the comparability of 35 Raman spectroscopic devices with different configurations in 15 institutes within seven European countries from the COST (European Cooperation in Science and Technology) action Raman4clinics. The experiment was developed in a fashion that allows various instrumental configurations ranging from highly confocal setups to fibre-optic based systems with different excitation wavelengths. We illustrate the spectral variations caused by the instrumental configurations from the perspectives of peak shifts, intensity variations, peak widths, and noise levels. We conclude this contribution with recommendations that may help to improve the inter-laboratory studies.
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Submitted on : Thursday, November 26, 2020 - 6:25:56 PM
Last modification on : Friday, August 13, 2021 - 5:04:02 PM

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Shuxia Guo, Claudia Beleites, Ute Neugebauer, Sara Abalde-Cela, Nils Kristian Afseth, et al.. Comparability of Raman Spectroscopic Configurations: A Large Scale Cross-Laboratory Study. Analytical Chemistry, American Chemical Society, 2020, 92 (24), pp.15745-15756. ⟨10.1021/acs.analchem.0c02696⟩. ⟨hal-03026777⟩

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