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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

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dc.contributor.author Guo, Shuxia pl
dc.contributor.author Beleites, Claudia pl
dc.contributor.author Neugebauer, Ute pl
dc.contributor.author Abalde-Cela, Sara pl
dc.contributor.author Afseth, Nils Kristian pl
dc.contributor.author Alsamad, Fatima pl
dc.contributor.author Anand, Suresh pl
dc.contributor.author Araujo-Andrade, Cuauhtemoc pl
dc.contributor.author Aškrabić, Sonja pl
dc.contributor.author Avci, Ertug pl
dc.contributor.author Baia, Monica pl
dc.contributor.author Barańska, Małgorzata [SAP11016906] pl
dc.contributor.author Baria, Enrico pl
dc.contributor.author Batista de Carvalho, Luis A. E. pl
dc.contributor.author de Bettignies, Philippe pl
dc.contributor.author Bonifacio, Alois pl
dc.contributor.author Bonnier, Franck pl
dc.contributor.author Brauchle, Eva Maria pl
dc.contributor.author Byrne, Hugh J. pl
dc.contributor.author Chourpa, Igor pl
dc.contributor.author Cicchi, Riccardo pl
dc.contributor.author Cuisinier, Frederic pl
dc.contributor.author Culha, Mustafa pl
dc.contributor.author Dahms, Marcel pl
dc.contributor.author David, Catalina pl
dc.contributor.author Duponchel, Ludovic pl
dc.contributor.author Duraipandian, Shiyamala pl
dc.contributor.author El-Mashtoly, Samir F. pl
dc.contributor.author Ellis, David I. pl
dc.contributor.author Eppe, Gauthier pl
dc.contributor.author Falgayrac, Guillaume pl
dc.contributor.author Gamulin, Ozren pl
dc.contributor.author Gardner, Benjamin pl
dc.contributor.author Gardner, Peter pl
dc.contributor.author Gerwert, Klaus pl
dc.contributor.author Giamarellos-Bourboulis, Evangelos J. pl
dc.contributor.author Gizurarson, Sveinbjorn pl
dc.contributor.author Gnyba, Marcin pl
dc.contributor.author Goodacre, Royston pl
dc.contributor.author Grysan, Patrick pl
dc.contributor.author Guntinas-Lichius, Orlando pl
dc.contributor.author Helgadottir, Helga pl
dc.contributor.author Grošev, Vlasta Mohaček pl
dc.contributor.author Kendall, Catherine pl
dc.contributor.author Kiselev, Roman pl
dc.contributor.author Kölbach, Micha pl
dc.contributor.author Krafft, Christoph pl
dc.contributor.author Krishnamoorthy, Sivashankar pl
dc.contributor.author Kubryck, Patrick pl
dc.contributor.author Lendl, Bernhard pl
dc.contributor.author Loza-Alvarez, Pablo pl
dc.contributor.author Lyng, Fiona M. pl
dc.contributor.author Machill, Susanne pl
dc.contributor.author Malherbe, Cedric pl
dc.contributor.author Marro, Monica pl
dc.contributor.author Marques, Maria Paula M. pl
dc.contributor.author Matuszyk, Ewelina [SAP14018980] pl
dc.contributor.author Morasso, Carlo Francesco pl
dc.contributor.author Moreau, Myriam pl
dc.contributor.author Muhamadali, Howbeer pl
dc.contributor.author Mussi, Valentina pl
dc.contributor.author Notingher, Ioan pl
dc.contributor.author Pacia, Marta [SAP14006829] pl
dc.contributor.author Pavone, Francesco S. pl
dc.contributor.author Penel, Guillaume pl
dc.contributor.author Petersen, Dennis pl
dc.contributor.author Piot, Olivier pl
dc.contributor.author Rau, Julietta V. pl
dc.contributor.author Richter, Marc pl
dc.contributor.author Rybarczyk, Maria Krystyna pl
dc.contributor.author Salehi, Hamideh pl
dc.contributor.author Schenke-Layland, Katja pl
dc.contributor.author Schlücker, Sebastian pl
dc.contributor.author Schosserer, Markus pl
dc.contributor.author Schütze, Karin pl
dc.contributor.author Sergo, Valter pl
dc.contributor.author Sinjab, Faris pl
dc.contributor.author Smulko, Janusz pl
dc.contributor.author Sockalingum, Ganesh D. pl
dc.contributor.author Stiebing, Clara pl
dc.contributor.author Stone, Nick pl
dc.contributor.author Untereiner, Valérie pl
dc.contributor.author Vanna, Renzo pl
dc.contributor.author Wieland, Karin pl
dc.contributor.author Popp, Jürgen pl
dc.contributor.author Bocklitz, Thomas pl
dc.date.accessioned 2021-02-11T11:42:55Z
dc.date.available 2021-02-11T11:42:55Z
dc.date.issued 2020 pl
dc.identifier.issn 0003-2700 pl
dc.identifier.uri https://ruj.uj.edu.pl/xmlui/handle/item/263184
dc.language eng pl
dc.rights Udzielam licencji. Uznanie autorstwa - Użycie niekomercyjne *
dc.rights.uri http://creativecommons.org/licenses *
dc.title Comparability of Raman spectroscopic configurations : a large scale cross-laboratory study pl
dc.type JournalArticle pl
dc.description.physical 15745-15756 pl
dc.abstract.en 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. pl
dc.description.volume 92 pl
dc.description.number 24 pl
dc.identifier.doi 10.1021/acs.analchem.0c02696 pl
dc.identifier.eissn 1520-6882 pl
dc.title.journal Analytical Chemistry pl
dc.language.container eng pl
dc.affiliation Wydział Chemii : Zakład Fizyki Chemicznej pl
dc.affiliation Pion Prorektora ds. badań naukowych : Jagiellońskie Centrum Rozwoju Leków pl
dc.subtype Article pl
dc.rights.original OTHER; otwarte czasopismo; ostateczna wersja wydawcy; w momencie opublikowania; 0 pl
dc.identifier.project ROD UJ / OP pl
.pointsMNiSW [2020 A]: 140


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Udzielam licencji. Uznanie autorstwa - Użycie niekomercyjne Except where otherwise noted, this item's license is described as Udzielam licencji. Uznanie autorstwa - Użycie niekomercyjne