Journal articles

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

1 Institute of Physical Chemistry, Abbe Center of Photonics

2 Leibniz Health Technologies, Leibniz Institute of Photonic Technology, Jena

3 INL - International Iberian Nanotechnology Laboratory

4 NOFIMA - Norwegian Institute of Food,Fisheries and Aquaculture Research

5 URCA - Université de Reims Champagne-Ardenne

6 National Institute of Optics (CNR-INO), National Research Council - Florence, Italy

7 ICFO - Institut de Ciencies Fotoniques [Castelldefels]

8 Institute of Physics [Belgrade]

9 Department of Genetics and Bioengineering

10 Faculty of Physics [Cluj-Napoca]

11 Faculty of Chemistry [Krakow]

12 Department of Physics [Florence]

13 European Laboratory for Nonlinear Spectroscopy

14 Department of Chemistry, University of Coimbra

15 HORIBA France SAS [Villeneuve d'Ascq]

16 Università degli studi di Trieste

17 NMNS - Nanomédicaments et Nanosondes, EA 6295

18 NMI - Natural and Medical Sciences Institute [Reutlingen]

19 Focas Research Institute [Dublin]

20 LENS - European Laboratory for Non-Linear Spectroscopy

21 LBN - Laboratoire de Bioingénierie et NanoSciences

22 CHRU Montpellier - Centre Hospitalier Régional Universitaire [Montpellier]

23 LASIRE - Laboratoire Avancé de Spectroscopie pour les Intéractions la Réactivité et l'Environnement - UMR 8516

24 ProDi - Center for Protein Diagnostics [Bochum]

25 Manchester Institute of Biotechnology

26 MolSys Research Unit [Liège]

27 MABLab (ex-pmoi) - Marrow Adiposity & Bone Lab - Adiposité Médullaire et Os - ULR 4490

28 Department of Physics and Biophysics, School of Medicine [Zagreb]

29 School of Physics and Astronomy [Exeter]

30 ProDi - Center for Protein Diagnostics [Bochum]

31 University of Athens Medical School [Athens]

32 Faculty of Pharmaceutical Sciences [Reykjavik]

33 ETI - Faculty of Electronics, Telecommunications and Informatics [GUT Gdańsk]

34 Department of Biochemistry and Systems Biology [Liverpool]

35 Materials Research and Technology (MRT) Department, Luxembourg Institute of Science and Technology (LIST)

36 Jena University Hospital [Jena]

37 Center for Advanced Materials Science [Zagreb]

38 Biophotonics Research Unit [Gloucester]

39 Renishaw plc

40 Institute of Chemical Technologies and Analytics

41 Bioanalytical Chemistry [Dresden]

42 Department of Life Sciences and Coimbra Chemistry Center, Faculty of Sciences and Technology, University of Coimbra, Coimbra, Portugal.

43 JCET - Jagiellonian Centre for Experimental Therapeutics

44 IRCCS Pavia - ICS Maugeri - Istituti Clinici Scientifici Maugeri [Pavia]

45 Institute for Microelectronics and Microsystems [Naples]

46 School of Physics and Astronomy [Nottingham]

47 Department of Biophysics, Faculty of Biology and Biotechnology [Bochum]

48 CNR-ISM - Istituto di Struttura della Materia

49 Chemical Faculty [Gdańsk]

50 Faculty of Chemistry, University of Duisburg-Essen

51 Department of Biotechnology, Institute of Molecular Biotechnology [Vienna]

52 CellTool GmbH [Tutzing]

53 Dept. of Engineering and Architecture

54 College of Engineering, Exeter

55 Institute of Chemical Technologies and Analytics

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.

Document type :

Journal articles

Domain :

Chemical Sciences / Analytical chemistry

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Submitted on : Thursday, November 26, 2020 - 6:25:56 PM
Last modification on : Tuesday, September 27, 2022 - 4:49:17 AM