20.500.12556/RUL-188118 Angle-dependent X-ray absorption correction in small- and wide-angle X-ray scattering accounting for constrained scattering volume, beam profiles and capillary wall attenuation A GPU-accelerated numerical method has been developed to calculate angle-dependent transmission factors A(2θ) for small- and wide-angle X-ray scattering (SWAXS) data collected with a Kratky-type camera using a line-collimated beam and a horizontal cylindrical capillary with a vertically oriented detector. The procedure extends path-length-based absorption correction to the Kratky-type geometry by averaging Beer–Lambert attenuation over the constrained illuminated scattering volume and by including experimentally measured primary beam profiles and capillary-wall absorption. Sensitivity analysis shows that the vertical illumination geometry dominates the calculated angle-dependent transmission factor, whereas the horizontal beam-width effect is negligible. Using measured beam profiles makes the correction instrument specific and avoids introducing an effective uniform beam height as an approximation. For strongly absorbing nona­fluoro-tert-butanol, the conventional scalar primary beam transmission correction fails after subtraction of empty-capillary scattering, while the numerical correction enables physically meaningful absolute-scale data reduction. Comparisons between independently calculated theoretical SWAXS intensities and the two reduced experimental datasets obtained sequentially using two different detectors in the same experiment on the same Kratky-type SWAXS camera provide a direct experimental cross check for the data-reduction workflow based on calculated transmission factors. They indicate that the observed limitation is associated with transmission measurement of a spectrally modified primary beam, rather than with the Kratky-type geometry itself. Importantly, the results show that the limitations of conventional scalar transmission corrections are not confined to extreme cases but may also affect routine water-based absolute-scale SWAXS calibration. A simple Beer–Lambert-type numerical scalar correction can still provide a useful qualitative approximation, whereas reliable quantitative analysis requires the full angle-dependent A(2θ) correction. transmission correction coefficients X-ray absorption correction fluorinated liquids Kratky cameras absolute scaling wide-angle X-ray scattering WAXS small-angle X-ray scattering SAXS SWAXS perfluorinated alkyl substances PFAS koeficienti transmisijske korekcije korekcija absorpcije rentgenskih žarkov fluorirane tekočine Kratkyjeve kamere absolutno skaliranje širokokotno sipanje rentgenskih žarkov WAXS malokotno sipanje rentgenskih žarkov SAXS SWAXS perfluorirane alkilne snovi PFAS true false true Angleški jezik Slovenski jezik Članek v reviji 2026-09-18 11:50:53 2026-09-18 11:50:55 2026-09-19 04:30:09 0000-00-00 00:00:00 2026 0 0 10 str. no. 5 Vol. 59 Oct. 2026 0000-00-00 Zaloznikova Objavljeno NiDoloceno 0000-00-00 0000-00-00 0000-00-00 544.27 1600-5767 10.1107/S1600576726006837 288280579 RAZ_Kovac_Jure_2026.pdf RAZ_Kovac_Jure_2026.pdf 1 326C56B6F7C9057E20AB38DEC6110095 1ddc9993e5d63c811713df45ebfb99abaee37aa613c421afa5217f4c45e1647a de15bfc1-b346-11f1-8bc5-0050569b8976 https://repozitorij.uni-lj.si/Dokument.php?lang=slv&id=248136 https://journals.iucr.org/j/issues/2026/05/00/jl5129/index.html 1 65e173c7-b346-11f1-8bc5-0050569b8976 https://repozitorij.uni-lj.si/Dokument.php?lang=slv&id=248132 Fakulteta za kemijo in kemijsko tehnologijo Experimental and calculated scattering data, together with calculated angle-dependent transmission coefficients Experimental and calculated scattering data, together with calculated angle-dependent transmission coefficients 0 0 0