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Pregled bibliografske jedinice broj: 1101289

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

Guo, Shuxia; Beleites, Claudia; Neugebauer, Ute; Abalde-Cela, Sara; Afseth, Nils Kristian; Alsamad, Fatima; Anand, suresh; Araujo-Andrade, Cuauhtemoc; Aškrabić, Sonja; Avci, Ertug et al.
Comparability of Raman Spectroscopic Configurations: A Large Scale Cross-Laboratory Study // Analytical chemistry, 92 (2020), 24; 15745-15756 doi:10.1021/acs.analchem.0c02696 (međunarodna recenzija, članak, znanstveni)

CROSBI ID: 1101289 Za ispravke kontaktirajte CROSBI podršku putem web obrasca

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

Autori
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. ; Chourpa, Igor ; Cicchi, Riccardo ; Cuisinier, Frederic ; Culha, Mustafa ; Dahms, Marcel ; David, Catalina ; Duponchel, Ludovic ; Duraipandian, Shiyamala ; El- Mashtoly, samir F. ; Ellis, David I. ; Eppe, Gauthier ; Falgayrac, Guillaume ; Gamulin, Ozren ; Gardner, Benjamin ; Gardner, Peter ; Gerwert, Klaus ; Giamarellos-Bourboulis, evangelos J. ; Gizurarson, Sveinbjorn ; Gnyba, Marcin ; Goodacre, Royston ; Grysan, Patrick ; Guntinas-Lichius, Orlando ; Helgadottir, Helga ; Mohaček Grošev, Vlasta ; Kendall, Catherine ; Kiselev, Roman ; Kölbach, Micha ; Krafft, Christoph ; Krishnamoorthy, Sivashankar ; Kubryck, Patrick ; Lendl, Bernhard ; Loza-Alvarez, Pablo ; Lyng, Fiona M. ; Machill, Susanne ; Malherbe, Cedric ; Marro, Monica ; Marques, Maria Paula M. ; Matuszyk, Ewelina ; Morasso, Carlo Francesco ; Moreau, Myriam ; Muhamadali, Howbeer ; Mussi, Valentina ; Notingher, Ioan ; Pacia, Marta Z. ; Pavone, Francesco S. ; Penel, Guillaume ; Petersen, Dennis ; Piot, Olivier ; Rau, Julietta V. ; Richter, Marc ; Rybarczyk, Maria Krystyna ; Salehi, Hamideh ; Schenke-Layland, Katja ; Schlücker, Sebastian ; Schosserer, Markus ; Schütze, Karin ; Sergo, Valter ; Sinjab, Faris ; Smulko, Janusz ; Sockalingum, Ganesh D. ; Stiebing, Clara ; Stone, Nick ; Untereiner, Valérie ; Vanna, Renzo ; Wieland, Karen ; Popp, Jürgen ; Bocklitz, Thomas

Izvornik
Analytical chemistry (0003-2700) 92 (2020), 24; 15745-15756

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
Raman ; cross-laboratory study ; gelatine ; agar ; cyclohexane ; polystyrene ; paracetamol ; neon ; argon

Sažetak
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.

Izvorni jezik
Engleski

Znanstvena područja
Fizika, Kemija, Interdisciplinarne prirodne znanosti



POVEZANOST RADA

Ustanove:
Institut "Ruđer Bošković", Zagreb,
Medicinski fakultet, Zagreb

Profili:

Avatar Url Vlasta Mohaček Grošev (autor)

Avatar Url Ozren Gamulin (autor)

Poveznice na cjeloviti tekst rada:

doi pubs.acs.org doi.org fulir.irb.hr

Citiraj ovu publikaciju:

Guo, Shuxia; Beleites, Claudia; Neugebauer, Ute; Abalde-Cela, Sara; Afseth, Nils Kristian; Alsamad, Fatima; Anand, suresh; Araujo-Andrade, Cuauhtemoc; Aškrabić, Sonja; Avci, Ertug et al.
Comparability of Raman Spectroscopic Configurations: A Large Scale Cross-Laboratory Study // Analytical chemistry, 92 (2020), 24; 15745-15756 doi:10.1021/acs.analchem.0c02696 (međunarodna recenzija, članak, znanstveni)
Guo, S., Beleites, C., Neugebauer, U., Abalde-Cela, S., Afseth, N., Alsamad, F., Anand, s., Araujo-Andrade, C., Aškrabić, S. & Avci, E. (2020) Comparability of Raman Spectroscopic Configurations: A Large Scale Cross-Laboratory Study. Analytical chemistry, 92 (24), 15745-15756 doi:10.1021/acs.analchem.0c02696.
@article{article, author = {Guo, Shuxia and Beleites, Claudia and Neugebauer, Ute and Abalde-Cela, Sara and Afseth, Nils Kristian and Alsamad, Fatima and Anand, suresh and Araujo-Andrade, Cuauhtemoc and A\v{s}krabi\'{c}, Sonja and Avci, Ertug and Baia, Monica and Baranska, Malgorzata and Baria, Enrico and Batista de Carvalho, Luis A. E. and de Bettignies, Philippe and Bonifacio, Alois and Bonnier, Franck and Brauchle, eva maria and Byrne, Hugh J. and Chourpa, Igor and Cicchi, Riccardo and Cuisinier, Frederic and Culha, Mustafa and Dahms, Marcel and David, Catalina and Duponchel, Ludovic and Duraipandian, Shiyamala and El- Mashtoly, samir F. and Ellis, David I. and Eppe, Gauthier and Falgayrac, Guillaume and Gamulin, Ozren and Gardner, Benjamin and Gardner, Peter and Gerwert, Klaus and Giamarellos-Bourboulis, evangelos J. and Gizurarson, Sveinbjorn and Gnyba, Marcin and Goodacre, Royston and Grysan, Patrick and Guntinas-Lichius, Orlando and Helgadottir, Helga and Moha\v{c}ek Gro\v{s}ev, Vlasta and Kendall, Catherine and Kiselev, Roman and K\"{o}lbach, Micha and Krafft, Christoph and Krishnamoorthy, Sivashankar and Kubryck, Patrick and Lendl, Bernhard and Loza-Alvarez, Pablo and Lyng, Fiona M. and Machill, Susanne and Malherbe, Cedric and Marro, Monica and Marques, Maria Paula M. and Matuszyk, Ewelina and Morasso, Carlo Francesco and Moreau, Myriam and Muhamadali, Howbeer and Mussi, Valentina and Notingher, Ioan and Pacia, Marta Z. and Pavone, Francesco S. and Penel, Guillaume and Petersen, Dennis and Piot, Olivier and Rau, Julietta V. and Richter, Marc and Rybarczyk, Maria Krystyna and Salehi, Hamideh and Schenke-Layland, Katja and Schl\"{u}cker, Sebastian and Schosserer, Markus and Sch\"{u}tze, Karin and Sergo, Valter and Sinjab, Faris and Smulko, Janusz and Sockalingum, Ganesh D. and Stiebing, Clara and Stone, Nick and Untereiner, Val\'{e}rie and Vanna, Renzo and Wieland, Karen and Popp, J\"{u}rgen and Bocklitz, Thomas}, year = {2020}, pages = {15745-15756}, DOI = {10.1021/acs.analchem.0c02696}, keywords = {Raman, cross-laboratory study, gelatine, agar, cyclohexane, polystyrene, paracetamol, neon, argon}, journal = {Analytical chemistry}, doi = {10.1021/acs.analchem.0c02696}, volume = {92}, number = {24}, issn = {0003-2700}, title = {Comparability of Raman Spectroscopic Configurations: A Large Scale Cross-Laboratory Study}, keyword = {Raman, cross-laboratory study, gelatine, agar, cyclohexane, polystyrene, paracetamol, neon, argon} }
@article{article, author = {Guo, Shuxia and Beleites, Claudia and Neugebauer, Ute and Abalde-Cela, Sara and Afseth, Nils Kristian and Alsamad, Fatima and Anand, suresh and Araujo-Andrade, Cuauhtemoc and A\v{s}krabi\'{c}, Sonja and Avci, Ertug and Baia, Monica and Baranska, Malgorzata and Baria, Enrico and Batista de Carvalho, Luis A. E. and de Bettignies, Philippe and Bonifacio, Alois and Bonnier, Franck and Brauchle, eva maria and Byrne, Hugh J. and Chourpa, Igor and Cicchi, Riccardo and Cuisinier, Frederic and Culha, Mustafa and Dahms, Marcel and David, Catalina and Duponchel, Ludovic and Duraipandian, Shiyamala and El- Mashtoly, samir F. and Ellis, David I. and Eppe, Gauthier and Falgayrac, Guillaume and Gamulin, Ozren and Gardner, Benjamin and Gardner, Peter and Gerwert, Klaus and Giamarellos-Bourboulis, evangelos J. and Gizurarson, Sveinbjorn and Gnyba, Marcin and Goodacre, Royston and Grysan, Patrick and Guntinas-Lichius, Orlando and Helgadottir, Helga and Moha\v{c}ek Gro\v{s}ev, Vlasta and Kendall, Catherine and Kiselev, Roman and K\"{o}lbach, Micha and Krafft, Christoph and Krishnamoorthy, Sivashankar and Kubryck, Patrick and Lendl, Bernhard and Loza-Alvarez, Pablo and Lyng, Fiona M. and Machill, Susanne and Malherbe, Cedric and Marro, Monica and Marques, Maria Paula M. and Matuszyk, Ewelina and Morasso, Carlo Francesco and Moreau, Myriam and Muhamadali, Howbeer and Mussi, Valentina and Notingher, Ioan and Pacia, Marta Z. and Pavone, Francesco S. and Penel, Guillaume and Petersen, Dennis and Piot, Olivier and Rau, Julietta V. and Richter, Marc and Rybarczyk, Maria Krystyna and Salehi, Hamideh and Schenke-Layland, Katja and Schl\"{u}cker, Sebastian and Schosserer, Markus and Sch\"{u}tze, Karin and Sergo, Valter and Sinjab, Faris and Smulko, Janusz and Sockalingum, Ganesh D. and Stiebing, Clara and Stone, Nick and Untereiner, Val\'{e}rie and Vanna, Renzo and Wieland, Karen and Popp, J\"{u}rgen and Bocklitz, Thomas}, year = {2020}, pages = {15745-15756}, DOI = {10.1021/acs.analchem.0c02696}, keywords = {Raman, cross-laboratory study, gelatine, agar, cyclohexane, polystyrene, paracetamol, neon, argon}, journal = {Analytical chemistry}, doi = {10.1021/acs.analchem.0c02696}, volume = {92}, number = {24}, issn = {0003-2700}, title = {Comparability of Raman Spectroscopic Configurations: A Large Scale Cross-Laboratory Study}, keyword = {Raman, cross-laboratory study, gelatine, agar, cyclohexane, polystyrene, paracetamol, neon, argon} }

Časopis indeksira:


  • Current Contents Connect (CCC)
  • Web of Science Core Collection (WoSCC)
    • Science Citation Index Expanded (SCI-EXP)
    • SCI-EXP, SSCI i/ili A&HCI
  • Scopus
  • MEDLINE
  • Nature Index

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