﻿This readme file was generated on [2026-05-20] by [Nicholas Engel]

GENERAL INFORMATION

Title of Dataset: SAXS of FeraSpin R in aqueous dispersion

Author/Principal Investigator Information

Name: Nicholas Engel

ORCID: https://orcid.org/0009-0001-3153-2777

Institution: Physikalisch-Technische Bundesanstalt

Address: Abbestraße 2-12

Email: nicholas.engel@ptb.de


Author/Associate or Co-investigator Information

Name: Robin Schürmann

ORCID: https://orcid.org/0000-0003-4957-5238

Institution: Physikalisch-Technische Bundesanstalt

Address: Abbestraße 2-12

Email: robin.schuermann@ptb.de


Author/Alternate Contact Information

Name: Christian Gollwitzer

ORCID: https://orcid.org/0000-0002-6437-8825

Institution: Physikalisch-Technische Bundesanstalt

Address: Abbestraße 2-12

Email: christian.gollwitzer@ptb.de


Date of data collection: (cw27, 2023) 2023-07-07; (cw05, 2025) 2025-01-29

Geographic location of data collection: PTB Adlershof, Berlin, Germany

Information about funding sources that supported the collection of the data: This work was partially funded by the (22HLT04) MetrINo project, which received funding from the European Partnership on Metrology program, co-funded by the participating states, and from the European Union’s Horizon Europe research and innovation program.

SHARING/ACCESS INFORMATION

Licenses/restrictions placed on the data: CC BY-SA 4.0

Links to publications that cite or use the data: https://doi.org/10.1039/D5NA00463B

Links to other publicly accessible locations of the data: n.a.

Links/relationships to ancillary data sets: ---

Was data derived from another source? No.

If yes, list source(s): ---

Recommended citation for this dataset: https://doi.org/10.1039/D5NA00463B


DATA & FILE OVERVIEW

File List:

Figure2_E/SAXS_curve_FeraSpinR_PTB.dat
Figure2_E/SAXS_curve_FeraSpinR_EMPA.dat
Figure2_E/SAXS_curve_FeraSpinR_CEA.dat

Figure2_F/FS_R_2023_pysaxs3_Histogram

Figure_SI3a/water_2025_3300_pub.dat
Figure_SI3a/FS_Buffer_2023_3300_pub.dat
Figure_SI3a/FS_Buffer_2025_3300_pub.dat
Figure_SI3a/FS_R_2023_3300_pub.dat
Figure_SI3a/FS_R_2025_3300_pub.dat

Figure_SI3b/FS_R_2023_SAXS_data.csv
Figure_SI3b/FS_R_2023_SAXS_MainFit.csv
Figure_SI3b/FS_R_2023_pysaxs3_Histogram
(The histogram is the same as in Figure2_F in the main article, but plotted slightly differently)

Figure_SI3d/FS_R_CEA_data.csv
(The data is the same SAXS data as presented in Figure_SI3c (CEA data).
Figure_SI3d/FS_R_CEA_PTBfit.csv
Figure_SI3d/FS_R_CEA_PTBfit_Histogram

Figure_SI3e/FS_R_2023_PTB_data.csv
(This is the same SAXS data as in Figure_SI3b)
Figure_SI3e/FS_R_2023_PTB_FullQrangeFit.csv
Figure_SI3e/FS_R_2023_PTB_FullQrangeFit_histogram

Relationship between files, if important: ---

Additional related data collected that was not included in the current data package: ---

Are there multiple versions of the dataset? No.

If yes, name of file(s) that was updated: ---

Why was the file updated? ---

When was the file updated? ---


METHODOLOGICAL INFORMATION


Description of methods used for collection/generation of data: The PTB SAXS measurements were carried out at the four-crystal monochromator beamline of the Physikalisch-Technische Bundesanstalt at the BESSY II synchrotron radiation facility in Berlin-Adlershof using the SAXS facility of the Helmholtz-Zentrum Berlin. The radiation scattered by the samples was recorded by a vacuum-compatible Pilatus 1M detector [https://doi.org/10.1107/S160057751400294X], which was located at approximately 2.864 m behind the samples depending on the measurement (see exact values below), as well as by a Pilatus 100k detecor which was located 0.2061 m behind the samples. The data presented in Figure_SI3a was recorded with the detector at approximately 5.063 m and 5.064 m behind the samples, in 2023 and 2025, respectively, and were not merged.

Instrument- or software-specific information needed to interpret the data: ---

Standards and calibration information, if appropriate: https://doi.org/10.1107/S160057751400294X

Environmental/experimental conditions: For sample preparation, the colloidal nanoparticle (NP) solutions were filled into capillaries (WJM-Glas Müller, Germany) made of borosilicate glass and sealed with a welding torch before measurement. The filled capillaries were then loaded into the vacuum chamber of the SAXS facility and irradiated with a beam of synchrotron radiation with an energy of 8 keV and a cross-sectional area of 150 × 400 μm^2 at the position of the capillaries.

Describe any quality-assurance procedures performed on the data: SBA and AgBehe were recorded and their peak positions were verified to be as usual. Data points in the 2D data within one q-bin were removed if they were not within 6 standard deviations of the mean value.

Methods for processing the data: Prior to data analysis, azimuthal integration of the scattering image is performed using proprietary software. The data obtained from two detectors was merged. For the background correction, another capillary filled with the suspension medium (here water or water-based buffer which is dominated by signal from water) only is measured in addition to the actual samples. This background scattering curve was subtracted from the measured scattering curves of the samples and finally, a constant was subtracted before the data was fitted with a spherical model.

People involved with sample collection, processing, analysis and/or submission: Florian Sack, Nicole Gehrke, Andreas Briel, Nicholas Engel, Jérôme Deumer, Robin Schürmann, Christian Gollwitzer

The files Figure2_E/SAXS_curve_FeraSpinR_EMPA.dat and Figure2_E/SAXS_curve_FeraSpinR_CEA.dat were recorded by EMPA and CEA.
People involved with sample collection, processing, analysis and/or submission: EMPA: Bruno Silva (Bruno.Silva@empa.ch), Dimitrios Sapalidis, Marianna Gerina; CEA: Olivier Tache (olivier.tache@cea.fr).

If multiple detector to sample distances are listed for a file, the data recorded at those distances was merged.

If there are multiple files listed per "DATA-SPECIFIC INFORMATION" entry, their data specific information is identical.

DATA-SPECIFIC INFORMATION FOR: Figure2_E/SAXS_curve_FeraSpinR_PTB.dat
SAXS detector to sample distance d = 2.864 m; 0.2061 m

Number of variables: 3

Number of cases/rows: 815

Variable List:
1. q, scattering vector, nm^{-1}
2. I, intensity, cm^{-1}
3. Ierr, uncertainty of the intensity, cm^{-1}

Missing data codes: ---

Specialized formats or other abbreviations used: ---



DATA-SPECIFIC INFORMATION FOR: Figure2_E/SAXS_curve_FeraSpinR_EMPA.dat
SAXS detector to sample distance d = 1.47 m

Number of variables: 3

Number of cases/rows: 3169

Variable List:
1. q, scattering vector, nm^{-1}
2. I, intensity, cm^{-1}
3. Ierr, uncertainty of the intensity, cm^{-1}

Missing data codes: ---

Specialized formats or other abbreviations used: ---



DATA-SPECIFIC INFORMATION FOR: Figure2_E/SAXS_curve_FeraSpinR_CEA.dat
SAXS detector to sample distance d1 = 0.37 m; d2 = 0.90 m; d3 = 1.8 m

Number of variables: 3

Number of cases/rows: 1076

Variable List:
1. q, scattering vector, nm^{-1}
2. I, intensity, m^{-1}
3. Ierr, uncertainty of the intensity, m^{-1}

Missing data codes: ---

Specialized formats or other abbreviations used: ---



DATA-SPECIFIC INFORMATION FOR: Figure2_F/FS_R_2023_pysaxs3_Histogram - derived from fitting Figure_SI3b/FS_R_2023_SAXS_data.csv (see below) using pysaxs

Number of variables: 4

Number of cases/rows: 93

Variable List:
1. d, diameter, nm
2. v, volume-weighted, arb. units
3. v_err, volume error, arb. units
4. N, number, arb. units

Missing data codes: ---

Specialized formats or other abbreviations used: ---



DATA-SPECIFIC INFORMATION FOR:
Figure_SI3a/FS_Buffer_2023_3300_pub.dat
Figure_SI3a/FS_R_2023_3300_pub.dat

SAXS detector to sample distance d = 5.063 m

Number of variables: 3

Number of cases/rows: 735

Variable List:
1. q, scattering vector, nm^{-1}
2. I, intensity, arb. units
3. Ierr, uncertainty of the intensity, arb. units

Missing data codes: ---

Specialized formats or other abbreviations used: ---



DATA-SPECIFIC INFORMATION FOR:
Figure_SI3a/water_2025_3300_pub.dat
Figure_SI3a/FS_Buffer_2025_3300_pub.dat
Figure_SI3a/FS_R_2025_3300_pub.dat

SAXS detector to sample distance d = 5.064 m

Number of variables: 3

Number of cases/rows: 732

Variable List:
1. q, scattering vector, nm^{-1}
2. I, intensity, arb. units
3. Ierr, uncertainty of the intensity, arb. units

Missing data codes: ---

Specialized formats or other abbreviations used: ---



DATA-SPECIFIC INFORMATION FOR: Figure_SI3b/FS_R_2023_SAXS_data.csv
(This is the same data as Figure2_E/SAXS_curve_FeraSpinR_PTB.dat, but has a slightly different format, for processing reasons.)
SAXS detector to sample distance d = 2.864 m; 0.2061 m

Number of variables: 3

Number of cases/rows: 808

Variable List:
1. Ierr, uncertainty of the intensity, arb. units
2. I, intensity, arb. units
3. q, scattering vector, Å^{-1}

Missing data codes: ---

Specialized formats or other abbreviations used: ---



DATA-SPECIFIC INFORMATION FOR: Figure_SI3b/FS_R_2023_SAXS_MainFit.csv
SAXS detector to sample distance d = 2.864 m; 0.2061 m

Number of variables: 3

Number of cases/rows: 596

Variable List:
1. Ifit_err, uncertainty of the intensity of the fit, arb. units
2. Ifit, intensity of the fit, arb. units
3. q, scattering vector, Å^{-1}

Missing data codes: ---

Specialized formats or other abbreviations used: ---



DATA-SPECIFIC INFORMATION FOR: Figure_SI3b/FS_R_2023_pysaxs3_Histogram - derived from fitting Figure_SI3b/FS_R_2023_SAXS_data.csv (see below) using pysaxs
(The histogram is the same as in Figure2_F in the main article, but plotted slightly differently)
SAXS detector to sample distances d1 = 2.864 m; 0.2061 m

Number of variables: 4

Number of cases/rows: 93

Variable List:
1. d, diameter, nm
2. v, volume-weighted, arb. units
3. v_err, volume error, arb. units
4. N, number, arb. units

Missing data codes: ---

Specialized formats or other abbreviations used: ---



DATA-SPECIFIC INFORMATION FOR: Figure_SI3d/FS_R_CEA_data.csv
(This is the same data as presented in Figure2_E/SAXS_curve_FeraSpinR_CEA.dat but has a slightly different format, for processing reasons.)
(The data is the same SAXS data as presented in Figure_SI3c (CEA data).

SAXS detector to sample distance d1 = 0.37 m; d2 = 0.90 m; d3 = 1.8 m

Number of variables: 3

Number of cases/rows: 1072

Variable List:
1. Ifit_err, uncertainty of the intensity of the fit, arb. units
2. Ifit, intensity of the fit, arb. units
3. q, scattering vector, Å^{-1}

Missing data codes: ---

Specialized formats or other abbreviations used: ---



DATA-SPECIFIC INFORMATION FOR: Figure_SI3d/FS_R_CEA_PTBfit.csv - This is the fit of this data: Figure_SI3d/FS_R_CEA_data.csv using pysaxs.


SAXS detector to sample distance: same as Figure_SI3d/FS_R_CEA_data.csv

Number of variables: 3

Number of cases/rows: 477

Variable List:
1. Ifit_err, uncertainty of the intensity of the fit, arb. units
2. Ifit, intensity of the fit, arb. units
3. q, scattering vector, Å^{-1}

Missing data codes: ---

Specialized formats or other abbreviations used: ---



DATA-SPECIFIC INFORMATION FOR: /Figure_SI3d/FS_R_CEA_PTBfit_Histogram - This is the histogram corresponding to the fit result Figure_SI3d/FS_R_CEA_PTBfit.csv.
SAXS detector to sample distance: same as Figure_SI3d/FS_R_CEA_data.csv

Number of variables: 4

Number of cases/rows: 93

Variable List:
1. d, diameter, nm
2. v, volume-weighted, arb. units
3. v_err, volume error, arb. units
4. N, number, arb. units

Missing data codes: ---

Specialized formats or other abbreviations used: ---



DATA-SPECIFIC INFORMATION FOR: Figure_SI3e/FS_R_2023_PTB_data.csv
(This is the same SAXS data as in Figure_SI3b)


SAXS detector to sample distance d = 2.864 m; 0.2061 m

Number of variables: 3

Number of cases/rows: 808

Variable List:
1. Ifit_err, uncertainty of the intensity of the fit, arb. units
2. Ifit, intensity of the fit, arb. units
3. q, scattering vector, Å^{-1}

Missing data codes: ---

Specialized formats or other abbreviations used: ---



DATA-SPECIFIC INFORMATION FOR: Figure_SI3e/FS_R_2023_PTB_FullQrangeFit.csv


SAXS detector to sample distance d = 2.864 m; 0.2061 m

Number of variables: 3

Number of cases/rows: 807

Variable List:
1. Ifit_err, uncertainty of the intensity of the fit, arb. units
2. Ifit, intensity of the fit, arb. units
3. q, scattering vector, Å^{-1}

Missing data codes: ---

Specialized formats or other abbreviations used: ---



DATA-SPECIFIC INFORMATION FOR: Figure_SI3e/FS_R_2023_PTB_FullQrangeFit_histogram
SAXS detector to sample distance d = 2.864 m; 0.2061 m

Number of variables: 4

Number of cases/rows: 93

Variable List:
1. d, diameter, nm
2. v, volume-weighted, arb. units
3. v_err, volume error, arb. units
4. N, number, arb. units

Missing data codes: ---

Specialized formats or other abbreviations used: ---






