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

Year: 2020

Authors: Guo SX., 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., de Carvalho LAEB., 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 JV., Richter M., Rybarczyk MK., Salehi H., Schenke-Layland K., Schlucker S., Schosserer M., Schutze K., Sergo V., Sinjab F., Smulko J., Sockalingum GD., Stiebing C., Stone N., Untereiner V., Vanna R., Wieland K., Popp J., Bocklitz T.

Autors Affiliation: Univ Jena, Inst Phys Chem, D-07743 Jena, Germany; Univ Jena, Abbe Ctr Photon, D-07743 Jena, Germany; Leibniz Inst Photon Technol Jena, Leibniz Hlth Technol, D-07745 Jena, Germany; Chemometrix GmbH, D-61200 Wolfersheim, Germany; Jena Univ Hosp, Ctr Sepsis Control & Care, D-07747 Jena, Germany; Int Iberian Nanotechnol Lab INL, P-4715310 Braga, Portugal; Nofima Norwegian Inst Food Fisheries & Aquacultur, NO-9291 Tromso, Norway; Univ Reims, F-51097 Reims, France; CNR, Natl Inst Opt, I-50019 Sesto Fiorentino, Italy; Barcelona Inst Sci & Technol, ICFO Inst Ciencies Foton, Barcelona 08860, Spain; Univ Belgrade, Inst Phys Belgrade, Belgrade, Serbia; Yeditepe Univ, Fac Engn, Genet & Bioengn Dept, TR-34755 Kayisdagi, Atasehir Istanb, Turkey; Babes Bolyai Univ, Fac Phys, Cluj Napoca 400084, Romania; Jagiellonian Univ, Fac Chem, PL-30387 Krakow, Poland; Jagiellonian Ctr Expt Therapeut JCET, PL-14 Krakow, Poland; Univ Florence, Dept Phys, I-50121 Florence, Italy; European Lab Nonlinear Spect, I-50019 Florence, Italy; Univ Coimbra, Dept Chem, Mol Phys Chem R&D Unit, P-3004535 Coimbra, Portugal; HORIBA France SAS, F-59650 Villeneuve Dascq, France; Univ Trieste, Dept Engn & Architecture, Raman Lab, I-34127 Trieste, Italy; Univ Tours, Fac Pharm, EA6295 NanoMedicaments & Nanosondes, F-37000 Tours, France; Univ Tubingen, NMI Nat & Med Sci Inst, D-72770 Reutlingen, Germany; Eberhard Karls Univ Tubingen, Res Inst Womens Hlth, Dept Womens Hlth, D-72074 Tubingen, Germany; Eberhard Karls Univ Tubingen, Cluster Excellence iFIT EXC 2180 Image Guided & F, D-72076 Tubingen, Germany; Technol Univ Dublin, FOCAS Res Inst, Dublin, Ireland; Univ Montpellier, LBN, F-34000 Montpellier, France; Univ Lille, LASIRE LAb Spect Interact Reactivite & Environm, CNRS, F-59000 Lille, France; Technol Univ Dublin, Sch Phys & Clin & Optometr Sci, Dublin, Ireland; Ruhr Univ Bochum, Ctr Prot Diagnost ProDi, D-44801 Bochum, Germany; Ruhr Univ Bochum, Fac Biol & Biotechnol, Dept Biophys, D-44801 Bochum, Germany; Univ Manchester, Sch Chem, Manchester Inst Biotechnol, Manchester M1 7DN, Lancs, England; Univ Liege, MolSys Res Unit, Mass Spectrometry Lab, B-4000 Liege, Belgium; Univ Littoral Cote dOpale, MABLab, Marrow Adipos & Bone Lab, F-62300 Boulogne Sur Mer, France; CHU Lille, F-59000 Lille, France; Univ Zagreb, Sch Med, Dept Phys & Biophys, Zagreb 10000, Croatia; Ctr Adv Mat Sci, Zagreb 10000, Croatia; Coll Engn, Phys & Astron, Math & Phys Sci, Exeter EX4 4Q, Devon, England; Univ Manchester, Sch Engn, Dept Chem Engn & Analyt Sci, Manchester M1 3AL, Lancs, England; Natl & Kapodistrian Univ Athens, Med Sch, Dept Internal Med 4, Athens, Greece; Univ Iceland, Fac Pharmaceut Sci, Reykjavik, Iceland; Gda Sk Univ Technol, Fac Elect Telecommun & Informat, PL-80233 Gdansk, Poland; Univ Liverpool, Inst Syst Mol & Integrat Biol, Dept Biochem & Syst Biol, Liverpool L69 750 7ZB, Merseyside, England; Luxembourg Inst Sci & Technol, Mat Res & Technol, L-4422 Belvaux, Luxembourg;‎ Jena Univ Hosp, Dept Otorhinolaryngol, D-07743 Jena, Germany;‎ Rudjer Boskovic Inst, Zagreb 10000, Croatia; Gloucestershire Hosp NHS Fdn Trust, Biophoton Res Unit, Gloucester GL1 3NN, England; St Jude Childrens Res Hosp, Memphis, TN 38105 USA; Renishaw GmbH, D-72124 Pliezhausen, Germany; TU Wien, Inst Chem Technol & Analyt, A-1040 Vienna, Austria; Tech Univ Dresden, Chair Bioanalyt Chem, D-01062 Dresden, Germany; Univ Coimbra, Dept Life Sci, P-3000456 Coimbra, Portugal; IRCCS, Ist Clin Sci Maugeri, I-27100 Pavia, Italy; CNR, Inst Microelect & Microsyst IMM CNR, I-00133 Rome, Italy; Univ Nottingham, Sch Phys & Astron, Nottingham NG7 2RD, England; Consiglio Nazl Ric ISM CNR, Ist ;a Mat, I-10000133 Rome, Italy; Sechenov First Moscow State Med Univ, Moscow 119991, Russia; Gdansk Univ Technol, Chem Fac, PL-80233 Gdansk, Poland; Univ Duisburg Essen, Fac Chem, Essen, Germany; Univ Nat Resources & Life Sci, Inst Mol Biotechnol, Dept Biotechnol, A-1180 Vienna, Austria; CellTool GmbH, D-82327 Tutzing, Germany; Univ Macau, Fac Hlth Sci, Macau 999078, Peoples R China

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.


Volume: 92 (24)      Pages from: 15745  to: 15756

More Information: This publication is based upon work from COST Action BM1401 Raman4Clinics, supported by COST (European Cooperation in Science and Technology). COST is a funding agency for research and innovation networks ( actions help connect research initiatives across Europe and enable scientists to grow their ideas by sharing them with their peers. This boosts their research, career, and innovation. The authors would like to thank M.D. for preparing gelatine and agar gels. R.K. portioned, packaged, and shipped the samples with the help of C. S. and M. Spreemann who did the customs declarations for samples shipped outside the EU. The authors highly thank M. Bedoni, L. Colombo, H. Dehghani, A. Mourka, W. Nahm, A. Pifferi, and L. Spinelli, who have actively contributed to the parallel discussion session `Open Data´ at the workshop `Performance Assessment and Standardization in Biophotonics´ that took place on 12.09.2019 in Brussels. The ideas and suggestions listed in the conclusion of this manuscript include a collective contribution from this parallel discussion. L.A.B.C. and M.P.M.M. acknowledge the Portuguese Foundation for Science and Technology (Project UIDB/00070/2020). S.K. and P.G. acknowledge the funding from National Research Fund of Luxembourg (FNR) via the project PLASENS (C15/MS/10459961). The scholarship from the China scholarship council (CSC) for S.G is highly acknowledged. This project was supported by the BOKU Core Facilities Multiscale Imaging. Funded by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) -441958208.
KeyWords: Hydrocarbons, Raman spectroscopy, Aromatic compounds, Calibration, Quantum mechanics
DOI: 10.1021/acs.analchem.0c02696

Citations: 44
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