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


Book Volume: 92

Pages Range: 15745-15756

Journal Issue: 24

DOI: 10.1021/acs.analchem.0c02696


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

How to cite


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.


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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