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

Guo S, Beleites C, Neugebauer U, Abalde-Cela S, Afseth NK, Alsamad F, Anand S, Araujo-Andrade C, Askrabic S, Avci E, Baia M, Baranska M, Baria E, Batista De Carvalho LAE, De Bettignies P, Bonifacio A, Bonnier F, Brauchle EM, Byrne HJ, Chourpa I, Cicchi R, Cuisinier F, Culha M, Dahms M, David C, Duponchel L, Duraipandian S, El-Mashtoly SF, Ellis D, Eppe G, Falgayrac G, Gamulin O, Gardner B, Gardner P, Gerwert K, Giamarellos-Bourboulis EJ, Gizurarson S, Gnyba M, Goodacre R, Grysan P, Guntinas-Lichius O, Helgadottir H, Grosev VM, Kendall C, Kiselev R, Kolbach M, Krafft C, Krishnamoorthy S, Kubryck P, Lendl B, Loza-Alvarez P, Lyng FM, Machill S, Malherbe C, Marro M, Marques MPM, Matuszyk E, Morasso CF, Moreau M, Muhamadali H, Mussi V, Notingher I, Pacia MZ, Pavone FS, Penel G, Petersen D, Piot O, Rau J, Richter M, Rybarczyk MK, Salehi H, Schenke-Layland K, Schluecker S, Schosserer M, Schuetze K, Sergo V, Sinjab F, Smulko J, Sockalingum GD, Stiebing C, Stone N, Untereiner V, Vanna R, Wieland K, Popp J, Bocklitz T (2020)

Publication Type: Journal article

Publication year: 2020

Journal

Book Volume: 92

Pages Range: 15745-15756

Journal Issue: 24

DOI: 10.1021/acs.analchem.0c02696

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.

Involved external institutions

Friedrich-Schiller-Universität Jena Germany (DE) Leibniz-Institut für Photonische Technologien e.V. Germany (DE) INL - International Iberian Nanotechnology Laboratory Portugal (PT) Nofima / Norwegian Institute of Food, Fisheries and Aquaculture Research / Matforskningsinstituttet Norway (NO) Université de Reims Champagne-Ardenne France (FR) Consiglio Nazionale delle Ricerche (CNR) / National Research Council of Italy Italy (IT) Autonomous University of Barcelona (UAB) / Universitat Autònoma de Barcelona Spain (ES) University of Belgrade / Универзитет у Београду Serbia (RS) Yeditepe University / Yeditepe Üniversitesi Turkey (TR) Babeș-Bolyai University / Babeș–Bolyai Tudományegyetem / Universitatea Babeș-Bolyai (UBB) Romania (RO) Jagiellonian University / Uniwersytet Jagielloński (UJ) Poland (PL) Università degli Studi di Firenze / University of Florence Italy (IT) Universidade de Coimbra Portugal (PT) HORIBA Jobin Yvon SAS France (FR) Università degli Studi di Trieste Italy (IT) François Rabelais University Tours France (FR) Eberhard Karls Universität Tübingen Germany (DE) Technological University Dublin / Ollscoil Teicneolaíochta Bhaile Atha Cliath Ireland (IE) University of Montpellier / Université Montpellier France (FR) LILLE 1 University - Science and Technology France (FR) Ruhr-Universität Bochum (RUB) Germany (DE) University of Manchester United Kingdom (GB) University of Liège (ULg) / Université de Liège Belgium (BE) University of Exeter United Kingdom (GB) Gdańsk University of Technology (GUT) / Politechnika Gdańska Poland (PL) The University of Liverpool United Kingdom (GB) Luxembourg Institute of Science & Technology (LIST) Luxembourg (LU) Universitätsklinikum Jena Germany (DE) University of Iceland (UI) / Háskóli Íslands Iceland (IS) Gloucestershire Hospitals United Kingdom (GB) Renishaw GmbH Germany (DE) Technische Universität Wien / Vienna University of Technology Austria (AT) Technische Universität Dresden Germany (DE) Jagiellonian Centre for Experimental Therapeutics (JCET) Poland (PL) Istituto di ricovero e cura a carattere scientifico (IRCCS) Italy (IT) University of Nottingham United Kingdom (GB) University of the Littoral Opal Coast / UNIVERSITE DU LITTORAL CÔTE D’OPALE France (FR) University of Zagreb / Sveučilište u Zagrebu Croatia (HR) National and Kapodistrian University of Athens Greece (GR) Universität Duisburg-Essen (UDE) Germany (DE) Universität für Bodenkultur Wien (BOKU) / University of Natural Resources and Life Sciences, Vienna Austria (AT) CellTool GmbH Germany (DE)

How to cite

APA:

Guo, S., Beleites, C., Neugebauer, U., Abalde-Cela, S., Afseth, N.K., Alsamad, F.,... Bocklitz, T. (2020). Comparability of Raman Spectroscopic Configurations: A Large Scale Cross-Laboratory Study. Analytical Chemistry, 92(24), 15745-15756. https://doi.org/10.1021/acs.analchem.0c02696

MLA:

Guo, Shuxia, et al. "Comparability of Raman Spectroscopic Configurations: A Large Scale Cross-Laboratory Study." Analytical Chemistry 92.24 (2020): 15745-15756.

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