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

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

doi:10.1107/s1600576723008324

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.

The human factor: results of a small-angle scattering data analysis round robin / Pauw, Brian R.; Smales, Glen J.; Anker, Andy S.; Annadurai, Venkatasamy; Balazs, Daniel M.; Bienert, Ralf; Bouwman, Wim G.; Breßler, Ingo; Breternitz, Joachim; Brok, Erik S.; Bryant, Gary; Clulow, Andrew J.; Crater, Erin R.; De Geuser, Frédéric; Del Giudice, Alessandra; Deumer, Jérôme; Disch, Sabrina; Dutt, Shankar; Frank, Kilian; Fratini, Emiliano; Garcia, Paulo R. A. F.; Gilbert, Elliot P.; Hahn, Marc B.; Hallett, James; Hohenschutz, Max; Hollamby, Martin; Huband, Steven; Ilavsky, Jan; Jochum, Johanna K.; Juelsholt, Mikkel; Mansel, Bradley W.; Penttilä, Paavo; Pittkowski, Rebecca K.; Portale, Giuseppe; Pozzo, Lilo D.; Rochels, Leonhard; Rosalie, Julian M.; Saloga, Patrick E. J.; Seibt, Susanne; Smith, Andrew J.; Smith, Gregory N.; Spiering, Glenn A.; Stawski, Tomasz M.; Taché, Olivier; Thünemann, Andreas F.; Toth, Kristof; Whitten, Andrew E.; Wuttke, Joachim. - In: JOURNAL OF APPLIED CRYSTALLOGRAPHY. - ISSN 1600-5767. - ELETTRONICO. - 56:(2023), pp. ....1618-....1629. [10.1107/s1600576723008324]