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Comparability of Raman Spectroscopic Configurations: A Large Scale Cross-Laboratory Study
Guo, Shuxia1,2; Beleites, Claudia2,3; Neugebauer, Ute1,2,4; Abalde-Cela, Sara5; Afseth, Nils Kristian6; Alsamad, Fatima7; Anand, Suresh8; Araujo-Andrade, Cuauhtemoc9; Aškrabić, Sonja10; Avci, Ertug11; Baia, Monica12; Baranska, Malgorzata13,14; Baria, Enrico15,16; Batista De Carvalho, Luis A.E.17; De Bettignies, Philippe18; Bonifacio, Alois20; Bonnier, Franck21; Brauchle, Eva Maria22,23,61; Byrne, Hugh J.24; Chourpa, Igor21; Cicchi, Riccardo8,16; Cuisinier, Frederic25; Culha, Mustafa11; Dahms, Marcel1,2,4; David, Catalina18; Duponchel, Ludovic19; Duraipandian, Shiyamala24,26; El-Mashtoly, Samir F.27,28; Ellis, David I.29; Eppe, Gauthier30; Falgayrac, Guillaume31,32; Gamulin, Ozren33,34; Gardner, Benjamin35; Gardner, Peter29,36; Gerwert, Klaus27,28; Giamarellos-Bourboulis, Evangelos J.37; Gizurarson, Sveinbjorn38; Gnyba, Marcin39; Goodacre, Royston40; Grysan, Patrick41; Guntinas-Lichius, Orlando42; Helgadottir, Helga38; Grošev, Vlasta Mohaček34,43; Kendall, Catherine44; Kiselev, Roman2,45; Kölbach, Micha46; Krafft, Christoph2; Krishnamoorthy, Sivashankar41; Kubryck, Patrick46; Lendl, Bernhard47; Loza-Alvarez, Pablo9; Lyng, Fiona M.24,26; Machill, Susanne48; Malherbe, Cedric30; Marro, Monica9; Marques, Maria Paula M.17,49; Matuszyk, Ewelina14; Morasso, Carlo Francesco50; Moreau, Myriam19; Muhamadali, Howbeer40; Mussi, Valentina51; Notingher, Ioan52; Pacia, Marta Z.14; Pavone, Francesco S.15,16; Penel, Guillaume31,32; Petersen, Dennis28; Piot, Olivier7,53; Rau, Julietta V.54,55; Richter, Marc46; Rybarczyk, Maria Krystyna56; Salehi, Hamideh25; Schenke-Layland, Katja22,23,61; Schlücker, Sebastian57; Schosserer, Markus58; Schütze, Karin59; Sergo, Valter20,60; Sinjab, Faris52; Smulko, Janusz39; Sockalingum, Ganesh D.7,53; Stiebing, Clara2; Stone, Nick35; Untereiner, Valérie53; Vanna, Renzo50; Wieland, Karin47; Popp, Jürgen1,2; Bocklitz, Thomas1,2
2020-11-21
Source PublicationAnalytical Chemistry
ISSN0003-2700
Volume92Issue:24Pages:15745-15756
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.

DOI10.1021/acs.analchem.0c02696
URLView the original
Indexed BySCIE
Language英語English
WOS Research AreaChemistry
WOS SubjectChemistry, Analytical
WOS IDWOS:000600095600011
PublisherAMER CHEMICAL SOC
Scopus ID2-s2.0-85098225611
Fulltext Access
Citation statistics
Document TypeJournal article
CollectionFaculty of Health Sciences
Corresponding AuthorBocklitz, Thomas
Affiliation1.Institute of Physical Chemistry, Abbe Center of Photonics, University Jena, Jena, 07743, Germany
2.Member of Leibniz Health Technologies, Leibniz Institute of Photonic Technology Jena, Jena, 07745, Germany
3.Chemometrix GmbH, Wölfersheim, Södeler Weg 19, 61200, Germany
4.Center for Sepsis Control and Care, Jena University Hospital, Jena, Am Klinikum 1, D-07747, Germany
5.International Iberian Nanotechnology Laboratory (INL), Braga, Avda Mestre José Veiga, 4715-310, Portugal
6.Nofima - Norwegian Institute of Food, Fisheries and Aquaculture Research, Tromsø, NO-9291, Norway
7.Université de Reims Champagne-Ardenne, Reims, CEDEX, 51 rue Cognacq-Jay, BioSpecT-EA 7506, 51097, France
8.National Institute of Optics, National Research Council, Sesto Fiorentino, 50019, Italy
9.ICFO-Institut de Ciencies Fotoniques, Barcelona Institute of Science and Technology, Castelldefels, Barcelona, 08860, Spain
10.Institute of Physics Belgrade, University of Belgrade, Beograd, Studentski trg 1, Serbia
11.Genetics and Bioengineering Department, Faculty of Engineering, Yeditepe University, Kayisdagi, Ataşehir/İstanbul, 34755, Turkey
12.Faculty of Physics, Babes-Bolyai University, Cluj-Napoca, Strada Mihail Kogǎlniceanu 1, 400084, Romania
13.Faculty of Chemistry, Jagiellonian University, Krakow, 2 Gronostajowa Str., 30-387, Poland
14.Jagiellonian Centre for Experimental Therapeutics (JCET), Kraków, Michala Bobrzyńskiego 14, 30-348, Poland
15.Department of Physics, University of Florence, Firenze, FIorence, Piazza di San Marco, 4, 50121, Italy
16.European Laboratory for Non-linear Spectroscopy, Sesto Fiorentino, FIorence, Via Nello Carrara, 1, 50019, Italy
17.Molecular Physical Chemistry RandD Unit, Department of Chemistry, University of Coimbra, Coimbra, 3004-535, Portugal
18.HORIBA France SAS, Villeneuve-d'Ascq, 231 Rue de Lille, 59650, France
19.LASIRE - LAboratoire de Spectroscopie Pour les Interactions la Reactivite et l'Environnement, Univ. Lille, CNRS, UMR 8516, Lille, F-59000, France
20.Raman Lab, Dept. Engineering and Architecture, University of Trieste, Trieste, Via Alfonso Valerio, 6/1, 34127, Italy
21.Faculty of Pharmacy, EA6295 NanoMédicaments et Nanosondes, University of Tours, Tours, 60 Rue du Plat d'étain, 37000, France
22.NMI Natural and Medical Sciences Institute, University of Tübingen, Reutlingen, Markwiesenstraße 55, 72770, Germany
23.Department of Women's Health, Research Institute of Women's Health, Eberhard Karls University Tübingen, Tübingen, Geschwister-Scholl-Platz, 72074, Germany
24.FOCAS Research Institute, Technological University Dublin, City Campus, Dublin, Aungier St, Ireland
25.LBN, University Montpellier, Montpellier, 641 Av. du Doyen Gaston Giraud, 34000, France
26.School of Physics and Clinical and Optometric Sciences, Technological University Dublin, City Campus, Dublin 2, Kevin Street, D08 X622, Ireland
27.Center for Protein Diagnostics (ProDi), Ruhr University Bochum, Bochum, Gesundheitscampus 4, 44801, Germany
28.Department of Biophysics, Faculty of Biology and Biotechnology, Ruhr University Bochum, Bochum, Universitätsstraße 150, 44801, Germany
29.Manchester Institute of Biotechnology, School of Chemistry, University of Manchester, Manchester, M1 7DN, United Kingdom
30.Mass Spectrometry Laboratory, MolSys Research Unit, University of Liege, Liège, Place du 20 Aoǔt 7, 4000, Belgium
31.MABLab, Marrow Adiposity and Bone Lab, Univ. Littoral Côte d'Opale, Boulogne-sur-Mer, F-62300, France
32.CHU Lille, Lille, 2 Avenue Oscar Lambret, F-59000, France
33.Department of Physics and Biophysics, School of Medicine, University of Zagreb, Zagreb, Šalata 3, 10000, Croatia
34.Centre for Advanced Materials Science, Zagreb, Bijenička 54, 10000, Croatia
35.Physics and Astronomy Mathematics and Physical Sciences, College of Engineering, Exeter, EX4 4Q, United Kingdom
36.Department of Chemical Engineering and Analytical Science, School of Engineering, University of Manchester, Manchester, M1 3AL, United Kingdom
37.4th Department of Internal Medicine, National and Kapodistrian University of Athens, Medical School, Athens, 1 Rimini Str, Greece
38.Faculty of Pharmaceutical Sciences, University of Iceland, Reykjavik, Iceland
39.Faculty of Electronics, Telecommunications and Informatics, Gdańsk University of Technology, Gdańsk, Gabriela Narutowicza 11/12, 80-233, Poland
40.Department of Biochemistry and Systems Biology, Institute of Systems, Molecular and Integrative Biology, University of Liverpool, Liverpool, L69 750 7ZB, United Kingdom
41.Materials Research and Technology, Luxembourg Institute of Science and Technology, Belvaux, 41, rue du Brill, L-4422, Luxembourg
42.Department of Otorhinolaryngology, Jena University Hospital, Jena, Bachstraße 18, 07743, Germany
43.Ruder Bošković Institute, Zagreb, Bijenička 54, 10000, Croatia
44.Biophotonics Research Unit, Gloucestershire Hospitals NHS Foundation Trust, Leadon House, Gloucester, Great Western Rd, GL1 3NN, United Kingdom
45.St. Jude Children's Research Hospital, Memphis, 262 Danny Thomas Pl, 38105, United States
46.Renishaw GmbH, Pliezhausen, Karl-Benz-Straße 12, 72124, Germany
47.Institute of Chemical Technologies and Analytics, TU Wien, Wien, 1040, Austria
48.Chair of Bioanalytical Chemistry, TU Dresden, Dresden, 01062, Germany
49.Department of Life Sciences, University of Coimbra, Coimbra, 3000-456, Portugal
50.Istituti Clinici Scientifici Maugeri IRCCS, Pavia, Via Salvatore Maugeri, 10, 27100, Italy
51.National Research Council, Institute for Microelectronics and Microsystems (IMM-CNR), Roma RM, Via del Fosso del Cavaliere, 100, 00133, Italy
52.School of Physics and Astronomy, University of Nottingham, Nottingham, NG7 2RD, United Kingdom
53.Université de Reims Champagne-Ardenne, PICT, Reims, 9 Boulevard de la Paix, 51097, France
54.Istituto di Struttura della Materia Consiglio Nazionale Delle Ricerche (ISM-CNR), Rome, Via del Fosso del Cavaliere, 100-00133, Italy
55.Sechenov First Moscow State Medical University, Moscow, Trubetskaya 8, 119991, Russian Federation
56.Chemical Faculty, Gdansk University of Technology, Gdansk, 11/12 Narutowicza St., 80-233, Poland
57.Faculty of Chemistry, University of Duisburg-Essen, Essen, Universitaetsstr. 5, 45141, Germany
58.Department of Biotechnology, Institute of Molecular Biotechnology, University of Natural Resources and Life Sciences, Vienna, Gregor-Mendel-Straße 33, 1180, Austria
59.CellTool GmbH, Tutzing, 82327, Germany
60.Faculty of Health Sciences, University of Macau, 999078, Macao
61.Cluster of Excellence IFIT (EXC 2180) Image-Guided and Functionally Instructed Tumor Therapies, Eberhard Karls University Tübingen, Tübingen, 72076, Germany
Recommended Citation
GB/T 7714
Guo, Shuxia,Beleites, Claudia,Neugebauer, Ute,et al. Comparability of Raman Spectroscopic Configurations: A Large Scale Cross-Laboratory Study[J]. Analytical Chemistry, 2020, 92(24), 15745-15756.
APA Guo, Shuxia., Beleites, Claudia., Neugebauer, Ute., Abalde-Cela, Sara., Afseth, Nils Kristian., Alsamad, Fatima., Anand, Suresh., Araujo-Andrade, Cuauhtemoc., Aškrabić, Sonja., Avci, Ertug., Baia, Monica., Baranska, Malgorzata., Baria, Enrico., Batista De Carvalho, Luis A.E.., De Bettignies, Philippe., Bonifacio, Alois., Bonnier, Franck., Brauchle, Eva Maria., Byrne, Hugh J.., ...& Bocklitz, Thomas (2020). Comparability of Raman Spectroscopic Configurations: A Large Scale Cross-Laboratory Study. Analytical Chemistry, 92(24), 15745-15756.
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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