The human factor: results of a small-angle scattering data analysis round robin

Brian R. Pauw; Glen J. Smales; Andy S. Anker; Venkatasamy Annadurai; Daniel M. Balazs; Ralf Bienert; Wim G. Bouwman; Ingo Breßler; Joachim Breternitz; Erik S. Brok; Gary Bryant; Andrew J. Clulow; Erin R. Crater; Frédéric De Geuser; Alessandra Del Giudice; Jérôme Deumer; Sabrina Disch; Shankar Dutt; Kilian Frank; Emiliano Fratini; Paulo R.A.F. Garcia; Elliot P. Gilbert; Marc B. Hahn; James Hallett; Max Hohenschutz; Martin Hollamby; Steven Huband; Jan Ilavsky; Johanna K. Jochum; Mikkel Juelsholt; Bradley W. Mansel; Paavo Penttilä; Rebecca K. Pittkowski; Giuseppe Portale; Lilo D. Pozzo; Leonhard Rochels; Julian M. Rosalie; Patrick E.J. Saloga; Susanne Seibt; Andrew J. Smith; Gregory N. Smith; Glenn A. Spiering; Tomasz M. Stawski; Olivier Taché; Andreas F. Thünemann; Kristof Toth; Andrew E. Whitten; Joachim Wuttke

doi:10.1107/S1600576723008324

The human factor: results of a small-angle scattering data analysis round robin

Brian R. Pauw^*, Glen J. Smales, Andy S. Anker, Venkatasamy Annadurai, Daniel M. Balazs, Ralf Bienert, Wim G. Bouwman, Ingo Breßler, Joachim Breternitz, Erik S. Brok, Gary Bryant, Andrew J. Clulow, Erin R. Crater, Frédéric De Geuser, Alessandra Del Giudice, Jérôme Deumer, Sabrina Disch, Shankar Dutt, Kilian Frank, Emiliano FratiniPaulo R.A.F. Garcia, Elliot P. Gilbert, Marc B. Hahn, James Hallett, Max Hohenschutz, Martin Hollamby, Steven Huband, Jan Ilavsky, Johanna K. Jochum, Mikkel Juelsholt, Bradley W. Mansel, Paavo Penttilä, Rebecca K. Pittkowski, Giuseppe Portale, Lilo D. Pozzo, Leonhard Rochels, Julian M. Rosalie, Patrick E.J. Saloga, Susanne Seibt, Andrew J. Smith, Gregory N. Smith, Glenn A. Spiering, Tomasz M. Stawski, Olivier Taché, Andreas F. Thünemann, Kristof Toth, Andrew E. Whitten, Joachim Wuttke

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A round-robin study has been carried out to estimate the impact of the human element in small-angle scattering data analysis. Four corrected datasets were provided to participants ready for analysis. All datasets were measured on samples containing spherical scatterers, with two datasets in dilute dispersions and two from powders. Most of the 46 participants correctly identified the number of populations in the dilute dispersions, with half of the population mean entries within 1.5% and half of the population width entries within 40%. Due to the added complexity of the structure factor, far fewer people submitted answers on the powder datasets. For those that did, half of the entries for the means and widths were within 44 and 86%, respectively. This round-robin experiment highlights several causes for the discrepancies, for which solutions are proposed.

Alkuperäiskieli	Englanti
Sivut	1618-1629
Sivumäärä	12
Julkaisu	Journal of Applied Crystallography
Vuosikerta	56
Numero	6 Pt
DOI - pysyväislinkit	https://doi.org/10.1107/S1600576723008324
Tila	Julkaistu - 1 jouluk. 2023
OKM-julkaisutyyppi	A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä

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10.1107/S1600576723008324Lisenssi: CC BY

CHEM_Pauw_et_al_The_human_factor_2023_J_Appl_CrystFinal published version, 2,09 MBLisenssi: CC BY

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Pauw, B. R., Smales, G. J., Anker, A. S., Annadurai, V., Balazs, D. M., Bienert, R., Bouwman, W. G., Breßler, I., Breternitz, J., Brok, E. S., Bryant, G., Clulow, A. J., Crater, E. R., De Geuser, F., Giudice, A. D., Deumer, J., Disch, S., Dutt, S., Frank, K., ... Wuttke, J. (2023). The human factor: results of a small-angle scattering data analysis round robin. Journal of Applied Crystallography, 56(6 Pt), 1618-1629. https://doi.org/10.1107/S1600576723008324

@article{68eec5a50ed04ceaa177375d1e982a44,

title = "The human factor: results of a small-angle scattering data analysis round robin",

abstract = "A round-robin study has been carried out to estimate the impact of the human element in small-angle scattering data analysis. Four corrected datasets were provided to participants ready for analysis. All datasets were measured on samples containing spherical scatterers, with two datasets in dilute dispersions and two from powders. Most of the 46 participants correctly identified the number of populations in the dilute dispersions, with half of the population mean entries within 1.5% and half of the population width entries within 40%. Due to the added complexity of the structure factor, far fewer people submitted answers on the powder datasets. For those that did, half of the entries for the means and widths were within 44 and 86%, respectively. This round-robin experiment highlights several causes for the discrepancies, for which solutions are proposed.",

keywords = "data analysis, interlaboratory comparability, nanomaterials, nanostructure quantification, round robins, small-angle scattering",

author = "Pauw, {Brian R.} and Smales, {Glen J.} and Anker, {Andy S.} and Venkatasamy Annadurai and Balazs, {Daniel M.} and Ralf Bienert and Bouwman, {Wim G.} and Ingo Bre{\ss}ler and Joachim Breternitz and Brok, {Erik S.} and Gary Bryant and Clulow, {Andrew J.} and Crater, {Erin R.} and {De Geuser}, Fr{\'e}d{\'e}ric and Giudice, {Alessandra Del} and J{\'e}r{\^o}me Deumer and Sabrina Disch and Shankar Dutt and Kilian Frank and Emiliano Fratini and Garcia, {Paulo R.A.F.} and Gilbert, {Elliot P.} and Hahn, {Marc B.} and James Hallett and Max Hohenschutz and Martin Hollamby and Steven Huband and Jan Ilavsky and Jochum, {Johanna K.} and Mikkel Juelsholt and Mansel, {Bradley W.} and Paavo Penttil{\"a} and Pittkowski, {Rebecca K.} and Giuseppe Portale and Pozzo, {Lilo D.} and Leonhard Rochels and Rosalie, {Julian M.} and Saloga, {Patrick E.J.} and Susanne Seibt and Smith, {Andrew J.} and Smith, {Gregory N.} and Spiering, {Glenn A.} and Stawski, {Tomasz M.} and Olivier Tach{\'e} and Th{\"u}nemann, {Andreas F.} and Kristof Toth and Whitten, {Andrew E.} and Joachim Wuttke",

note = "Funding Information: KT acknowledges the NIST–NRC postdoctoral fellowship program for support. This work was partially funded through the European Metrology Programme for Innovation and Research (EMPIR) project No. 17NRM04. Publisher Copyright: {\textcopyright} 2023 International Union of Crystallography. All rights reserved.",

year = "2023",

month = dec,

day = "1",

doi = "10.1107/S1600576723008324",

language = "English",

volume = "56",

pages = "1618--1629",

journal = "Journal of Applied Crystallography",

issn = "0021-8898",

publisher = "Wiley-Blackwell",

number = "6 Pt",

}

Pauw, BR, Smales, GJ, Anker, AS, Annadurai, V, Balazs, DM, Bienert, R, Bouwman, WG, Breßler, I, Breternitz, J, Brok, ES, Bryant, G, Clulow, AJ, Crater, ER, De Geuser, F, Giudice, AD, Deumer, J, Disch, S, Dutt, S, Frank, K, Fratini, E, Garcia, PRAF, Gilbert, EP, Hahn, MB, Hallett, J, Hohenschutz, M, Hollamby, M, Huband, S, Ilavsky, J, Jochum, JK, Juelsholt, M, Mansel, BW, Penttilä, P, Pittkowski, RK, Portale, G, Pozzo, LD, Rochels, L, Rosalie, JM, Saloga, PEJ, Seibt, S, Smith, AJ, Smith, GN, Spiering, GA, Stawski, TM, Taché, O, Thünemann, AF, Toth, K, Whitten, AE & Wuttke, J 2023, 'The human factor: results of a small-angle scattering data analysis round robin', Journal of Applied Crystallography, Vuosikerta 56, Nro 6 Pt, Sivut 1618-1629. https://doi.org/10.1107/S1600576723008324

TY - JOUR

T1 - The human factor: results of a small-angle scattering data analysis round robin

AU - Pauw, Brian R.

AU - Smales, Glen J.

AU - Anker, Andy S.

AU - Annadurai, Venkatasamy

AU - Balazs, Daniel M.

AU - Bienert, Ralf

AU - Bouwman, Wim G.

AU - Breßler, Ingo

AU - Breternitz, Joachim

AU - Brok, Erik S.

AU - Bryant, Gary

AU - Clulow, Andrew J.

AU - Crater, Erin R.

AU - De Geuser, Frédéric

AU - Giudice, Alessandra Del

AU - Deumer, Jérôme

AU - Disch, Sabrina

AU - Dutt, Shankar

AU - Frank, Kilian

AU - Fratini, Emiliano

AU - Garcia, Paulo R.A.F.

AU - Gilbert, Elliot P.

AU - Hahn, Marc B.

AU - Hallett, James

AU - Hohenschutz, Max

AU - Hollamby, Martin

AU - Huband, Steven

AU - Ilavsky, Jan

AU - Jochum, Johanna K.

AU - Juelsholt, Mikkel

AU - Mansel, Bradley W.

AU - Penttilä, Paavo

AU - Pittkowski, Rebecca K.

AU - Portale, Giuseppe

AU - Pozzo, Lilo D.

AU - Rochels, Leonhard

AU - Rosalie, Julian M.

AU - Saloga, Patrick E.J.

AU - Seibt, Susanne

AU - Smith, Andrew J.

AU - Smith, Gregory N.

AU - Spiering, Glenn A.

AU - Stawski, Tomasz M.

AU - Taché, Olivier

AU - Thünemann, Andreas F.

AU - Toth, Kristof

AU - Whitten, Andrew E.

AU - Wuttke, Joachim

N1 - Funding Information: KT acknowledges the NIST–NRC postdoctoral fellowship program for support. This work was partially funded through the European Metrology Programme for Innovation and Research (EMPIR) project No. 17NRM04. Publisher Copyright: © 2023 International Union of Crystallography. All rights reserved.

PY - 2023/12/1

Y1 - 2023/12/1

N2 - A round-robin study has been carried out to estimate the impact of the human element in small-angle scattering data analysis. Four corrected datasets were provided to participants ready for analysis. All datasets were measured on samples containing spherical scatterers, with two datasets in dilute dispersions and two from powders. Most of the 46 participants correctly identified the number of populations in the dilute dispersions, with half of the population mean entries within 1.5% and half of the population width entries within 40%. Due to the added complexity of the structure factor, far fewer people submitted answers on the powder datasets. For those that did, half of the entries for the means and widths were within 44 and 86%, respectively. This round-robin experiment highlights several causes for the discrepancies, for which solutions are proposed.

AB - A round-robin study has been carried out to estimate the impact of the human element in small-angle scattering data analysis. Four corrected datasets were provided to participants ready for analysis. All datasets were measured on samples containing spherical scatterers, with two datasets in dilute dispersions and two from powders. Most of the 46 participants correctly identified the number of populations in the dilute dispersions, with half of the population mean entries within 1.5% and half of the population width entries within 40%. Due to the added complexity of the structure factor, far fewer people submitted answers on the powder datasets. For those that did, half of the entries for the means and widths were within 44 and 86%, respectively. This round-robin experiment highlights several causes for the discrepancies, for which solutions are proposed.

KW - data analysis

KW - interlaboratory comparability

KW - nanomaterials

KW - nanostructure quantification

KW - round robins

KW - small-angle scattering

UR - http://www.scopus.com/inward/record.url?scp=85181743175&partnerID=8YFLogxK

UR - https://doi.org/10.5281/zenodo.7506365

UR - https://doi.org/10.5281/zenodo.7509710

U2 - 10.1107/S1600576723008324

DO - 10.1107/S1600576723008324

M3 - Article

AN - SCOPUS:85181743175

SN - 0021-8898

VL - 56

SP - 1618

EP - 1629

JO - Journal of Applied Crystallography

JF - Journal of Applied Crystallography

IS - 6 Pt

ER -

The human factor: results of a small-angle scattering data analysis round robin

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