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

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

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.

Original language	English
Pages (from-to)	1618-1629
Number of pages	12
Journal	Journal of Applied Crystallography
Volume	56
Issue number	6 Pt
DOIs	https://doi.org/10.1107/S1600576723008324
Publication status	Published - 1 Dec 2023

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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

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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",

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doi = "10.1107/S1600576723008324",

language = "English",

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pages = "1618--1629",

journal = "Journal of Applied Crystallography",

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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, vol. 56, no. 6 Pt, pp. 1618-1629. https://doi.org/10.1107/S1600576723008324

TY - JOUR

T1 - The human factor

T2 - 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

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

U2 - 10.1107/S1600576723008324

DO - 10.1107/S1600576723008324

M3 - Article

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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