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Quantitative Deviation of Nanocrystals Using the RIR Method in X-ray Diffraction (XRD).

ABSTRACT: The reference intensity ratio (RIR) method, using X-ray diffraction (XRD), is considered one most of the rapid and convenient approaches for phase quantification in multi-phase mixture, in which nanocrystals are commonly contained in a mixture and cause a broadening of the diffraction peak, while another broadening factor, instrumental broadening, does not attract enough attention in related quantitative analysis. Despite the specimen consisting of 50 wt.% TiO₂ nanomaterials (nano-TiO₂) and 50 wt.% microscale ZnO powder, the nano-TiO₂ quantitative result changes from 56.53% to 43.33% that occur as a variation of instrumental broadening are caused by divergence slit adjustment. This deviation could be accounted through a mathematical model that involves instrumental broadening. The research in this paper might provide a useful guide for developing an approach to measure accuracy quantification in unknown multi-phase mixtures.

SUBMITTER: Huang Q

PROVIDER: S-EPMC9325253 | biostudies-literature | 2022 Jul

REPOSITORIES: biostudies-literature

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Quantitative Deviation of Nanocrystals Using the RIR Method in X-ray Diffraction (XRD).

Huang Qinyuan Q Wang Chunjian C Shan Quan Q

Nanomaterials (Basel, Switzerland) 20220706 14

The reference intensity ratio (RIR) method, using X-ray diffraction (XRD), is considered one most of the rapid and convenient approaches for phase quantification in multi-phase mixture, in which nanocrystals are commonly contained in a mixture and cause a broadening of the diffraction peak, while another broadening factor, instrumental broadening, does not attract enough attention in related quantitative analysis. Despite the specimen consisting of 50 wt.% TiO<sub>2</sub> nanomaterials (nano-TiO ...[more]

PMID: 35889545

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Project description:The advent and application of the X-ray free-electron laser (XFEL) has uncovered the structures of proteins that could not previously be solved using traditional crystallography. While this new technology is powerful, optimization of the process is still needed to improve data quality and analysis efficiency. One area is sample heterogeneity, where variations in crystal size (among other factors) lead to the requirement of large data sets (and thus 10-100?mg of protein) for determining accurate structure factors. To decrease sample dispersity, we developed a high-throughput microfluidic sorter operating on the principle of dielectrophoresis, whereby polydisperse particles can be transported into various fluid streams for size fractionation. Using this microsorter, we isolated several milliliters of photosystem I nanocrystal fractions ranging from 200 to 600?nm in size as characterized by dynamic light scattering, nanoparticle tracking, and electron microscopy. Sorted nanocrystals were delivered in a liquid jet via the gas dynamic virtual nozzle into the path of the XFEL at the Linac Coherent Light Source. We obtained diffraction to ?4?Å resolution, indicating that the small crystals were not damaged by the sorting process. We also observed the shape transforms of photosystem I nanocrystals, demonstrating that our device can optimize data collection for the shape transform-based phasing method. Using simulations, we show that narrow crystal size distributions can significantly improve merged data quality in serial crystallography. From this proof-of-concept work, we expect that the automated size-sorting of protein crystals will become an important step for sample production by reducing the amount of protein needed for a high quality final structure and the development of novel phasing methods that exploit inter-Bragg reflection intensities or use variations in beam intensity for radiation damage-induced phasing. This method will also permit an analysis of the dependence of crystal quality on crystal size.

Dataset Information

Quantitative Deviation of Nanocrystals Using the RIR Method in X-ray Diffraction (XRD).

Publications

Quantitative Deviation of Nanocrystals Using the RIR Method in X-ray Diffraction (XRD).

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