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

Shuxia Guo; Claudia Beleites; Ute Neugebauer; Sara Abalde-Cela; Nils Kristian Afseth; Fatima Alsamad; Suresh Anand; Cuauhtemoc Araujo-Andrade; Sonja Aškrabić; Ertug Avci; Monica Baia; Malgorzata Baranska; Enrico Baria; Luis Batista de Carvalho; Philippe de Bettignies; Alois Bonifacio; Franck Bonnier; Eva Maria Brauchle; Hugh Byrne; Igor Chourpa; Riccardo Cicchi; Frédéric Cuisinier; Mustafa Culha; Marcel Dahms; Catalina David; Ludovic Duponchel; Shiyamala Duraipandian; Samir El-Mashtoly; David Ellis; Gauthier Eppe; Guillaume Falgayrac; Ozren Gamulin; Benjamin Gardner; Peter Gardner; Klaus Gerwert; Evangelos Giamarellos-Bourboulis; Sveinbjorn Gizurarson; Marcin Gnyba; Royston Goodacre; Patrick Grysan; Orlando Guntinas-Lichius; Helga Helgadottir; Vlasta Mohaček Grošev; Catherine Kendall; Roman Kiselev; Micha Kölbach; Christoph Krafft; Sivashankar Krishnamoorthy; Patrick Kubryck; Bernhard Lendl; Pablo Loza-Alvarez; Fiona Lyng; Susanne Machill; Cedric Malherbe; Monica Marro; Maria Paula M. Marques; Ewelina Matuszyk; Carlo Francesco Morasso; Myriam Moreau; Howbeer Muhamadali; Valentina Mussi; Ioan Notingher; Marta Pacia; Francesco Pavone; Guillaume Penel; Dennis Petersen; Olivier Piot; Julietta Rau; Marc Richter; Maria Krystyna Rybarczyk; Hamideh Salehi; Katja Schenke-Layland; Sebastian Schlücker; Markus Schosserer; Karin Schütze; Valter Sergo; Faris Sinjab; Janusz Smulko; Ganesh Sockalingum; Clara Stiebing; Nick Stone; Valérie Untereiner; Renzo Vanna; Karin Wieland; Jürgen Popp; Thomas Bocklitz

doi:10.1021/acs.analchem.0c02696

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

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

Shuxia Guo, Claudia Beleites, Ute Neugebauer, Sara Abalde-Cela, Nils Kristian Afseth, Fatima Alsamad, Suresh Anand, Cuauhtemoc Araujo-Andrade, Sonja Aškrabić, Ertug Avci, …

Analytical Chemistry, Vol.92(24), pp.15745-15756

21/11/2020

DOI: https://doi.org/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.

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Title: Comparability of Raman Spectroscopic Configurations: A Large Scale Cross-Laboratory Study
Creators - without role: Shuxia Guo - Leibniz Institute of Photonic Technology
Claudia Beleites - Leibniz Institute of Photonic Technology
Ute Neugebauer - Leibniz Institute of Photonic Technology
Sara Abalde-Cela - International Iberian Nanotechnology Laboratory
Nils Kristian Afseth - Nofima
Fatima Alsamad - Université de Reims Champagne-Ardenne
Suresh Anand - National Research Council
Cuauhtemoc Araujo-Andrade - Institute of Photonic Sciences
Sonja Aškrabić - University of Belgrade
Ertug Avci - Bioengineering
Monica Baia - Babeș-Bolyai University
Malgorzata Baranska - Faculty
Enrico Baria - University of Florence
Luis Batista de Carvalho - University of Coimbra
Philippe de Bettignies - Horiba
Alois Bonifacio - University of Trieste
Franck Bonnier - Université de Tours
Eva Maria Brauchle - Natural and Medical Sciences Institute
Hugh Byrne - Technological University Dublin
Igor Chourpa - Université de Tours
Riccardo Cicchi - National Research Council
Frédéric Cuisinier - Université de Montpellier, Laboratoire Bioingénierie et Nanosciences - LBN
Mustafa Culha - Yeditepe University
Marcel Dahms - Leibniz Institute of Photonic Technology
Catalina David - Horiba
Ludovic Duponchel - Université de Lille
Shiyamala Duraipandian - Technological University Dublin
Samir El-Mashtoly - Ruhr University Bochum
David Ellis - University of Manchester
Gauthier Eppe - University of Liège
Guillaume Falgayrac - Université du littoral côte d'opale
Ozren Gamulin - University of Zagreb
Benjamin Gardner - University of Exeter
Peter Gardner - University of Manchester
Klaus Gerwert - Ruhr University Bochum
Evangelos Giamarellos-Bourboulis - National and Kapodistrian University of Athens
Sveinbjorn Gizurarson - University of Iceland
Marcin Gnyba - Gdańsk University of Technology
Royston Goodacre - University of Liverpool
Patrick Grysan - Luxembourg Institute of Science and Technology
Orlando Guntinas-Lichius - Jena University Hospital
Helga Helgadottir - University of Iceland
Vlasta Mohaček Grošev - Center for Advanced Materials Science [Zagreb]
Catherine Kendall - Gloucestershire Hospitals NHS Foundation Trust
Roman Kiselev - Leibniz Institute of Photonic Technology
Micha Kölbach - Renishaw plc
Christoph Krafft - Leibniz Institute of Photonic Technology
Sivashankar Krishnamoorthy - Luxembourg Institute of Science and Technology
Patrick Kubryck - Renishaw plc
Bernhard Lendl - TU Wien
Pablo Loza-Alvarez - Institute of Photonic Sciences
Fiona Lyng - Technological University Dublin
Susanne Machill - TU Dresden
Cedric Malherbe - University of Liège
Monica Marro - Institute of Photonic Sciences
Maria Paula M. Marques - University of Coimbra
Ewelina Matuszyk - Jagiellonian University
Carlo Francesco Morasso - Istituti Clinici Scientifici Maugeri
Myriam Moreau - Université de Lille
Howbeer Muhamadali - University of Liverpool
Valentina Mussi - Institute for Microelectronics and Microsystems
Ioan Notingher - University of Nottingham
Marta Pacia - Jagiellonian University
Francesco Pavone - University of Florence
Guillaume Penel - Université du littoral côte d'opale
Dennis Petersen - Ruhr University Bochum
Olivier Piot - Université de Reims Champagne-Ardenne
Julietta Rau - Institute of Structure of Matter
Marc Richter - Renishaw plc
Maria Krystyna Rybarczyk - Gdańsk University of Technology
Hamideh Salehi - Université de Montpellier, Laboratoire Bioingénierie et Nanosciences - LBN
Katja Schenke-Layland - University of Tübingen
Sebastian Schlücker - University of Duisburg-Essen
Markus Schosserer - Institute of Molecular Biotechnology
Karin Schütze - Institute of Pathology Celle
Valter Sergo - University of Macau
Faris Sinjab - University of Nottingham
Janusz Smulko - Gdańsk University of Technology
Ganesh Sockalingum - Université de Reims Champagne-Ardenne
Clara Stiebing - Leibniz Institute of Photonic Technology
Nick Stone - Phillips Exeter Academy
Valérie Untereiner - Université de Reims Champagne-Ardenne
Renzo Vanna - Istituti Clinici Scientifici Maugeri
Karin Wieland - TU Wien
Jürgen Popp - Leibniz Institute of Photonic Technology
Thomas Bocklitz - Leibniz Institute of Photonic Technology
Publication Details: Analytical Chemistry, Vol.92(24), pp.15745-15756
Identifiers: 9937572909311
Academic Unit: Laboratoire Bioingénierie et Nanosciences - LBN
Language: English
Resource Type: Journal article
Local Fields: hal-03026777