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X-ray crystallography has witnessed a massive development over the past decade, driven by large increases in the intensity and brightness of X-ray sources and enabled by employing high-frame-rate X-ray detectors. The analysis of large data sets is done via automatic algorithms that are vulnerable to imperfections in the detector and noise inherent with the detection process. By improving the model of the behaviour of the detector, data can be analysed more reliably and data storage costs can be significantly reduced. One major requirement is a software mask that identifies defective pixels in diffraction frames. This paper introduces a methodology and program based upon concepts of machine learning, called robust mask maker (RMM), for the generation of bad-pixel masks for large-area X-ray pixel detectors based on modern robust statistics. It is proposed to discriminate normally behaving pixels from abnormal pixels by analysing routine measurements made with and without X-ray illumination. Analysis software typically uses a Bragg peak finder to detect Bragg peaks and an indexing method to detect crystal lattices among those peaks. Without proper masking of the bad pixels, peak finding methods often confuse the abnormal values of bad pixels in a pattern with true Bragg peaks and flag such patterns as useful regardless, leading to storage of enormous uninformative data sets. Also, it is computationally very expensive for indexing methods to search for crystal lattices among false peaks and the solution may be biased. This paper shows how RMM vastly improves peak finders and prevents them from labelling bad pixels as Bragg peaks, by demonstrating its effectiveness on several serial crystallography data sets.
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http://dx.doi.org/10.1107/S1600576722009815 | DOI Listing |
Inorg Chem
September 2025
Pacific Northwest National Laboratory, Richland, Washington 99352, United States.
The solvation structure of an Np ion in an aqueous, noncomplexing and nonoxidizing environment of trifluoromethanesulfonic (triflic) acid was investigated with X-ray absorption spectroscopy (XAS) combined with ab initio molecular dynamics (AIMD) and time-dependent density functional theory (TDDFT) calculations. Np L-edge X-ray absorption near-edge structure (XANES) and extended X-ray absorption fine structure (EXAFS) data were collected for Np in 1, 3, and 7 M triflic acid using a laboratory-scale spectrometer and separately at a synchrotron facility, producing data sets in excellent agreement. TDDFT calculations revealed a weak pre-edge feature not previously reported for Np L-edge XANES.
View Article and Find Full Text PDFToxicol Sci
September 2025
Aquatic and Crop Resource Development, National Research Council of Canada, Halifax, NS, B3H 3Z1, Canada.
In the zebrafish larval toxicity model, phenotypic changes induced by chemical exposure can potentially be explained and predicted by the analysis of gene expression changes at sub-phenotypic concentrations. The increase in knowledge of gene pathway-specific effects arising from the zebrafish transcriptomic model has the potential to enhance the role of the larval zebrafish as a component of Integrated Approaches to Testing and Assessment (IATA). In this paper, we compared the transcriptomic responses of triphenyl phosphate between two standard exposure paradigms, the Zebrafish Embryo Toxicity (ZET) and General and Behavioural Toxicity (GBT) assays.
View Article and Find Full Text PDFBioinformatics
September 2025
Institute of Ecology and Evolution, University of Edinburgh, Edinburgh, United Kingdom.
Summary: In Bayesian phylogenetic and phylodynamic studies it is common to summarise the posterior distribution of trees with a time-calibrated summary phylogeny. While the maximum clade credibility (MCC) tree is often used for this purpose, we here show that a novel summary tree method-the highest independent posterior subtree reconstruction, or HIPSTR-contains consistently higher supported clades over MCC. We also provide faster computational routines for estimating both summary trees in an updated version of TreeAnnotator X, an open-source software program that summarizes the information from a sample of trees and returns many helpful statistics such as individual clade credibilities contained in the summary tree.
View Article and Find Full Text PDFActa Crystallogr F Struct Biol Commun
October 2025
Science and Technology Facilities Council, Research Complex at Harwell, Didcot OX11 0FA, United Kingdom.
Ease of access to data, tools and models expedites scientific research. In structural biology there are now numerous open repositories of experimental and simulated data sets. Being able to easily access and utilize these is crucial to allow researchers to make optimal use of their research effort.
View Article and Find Full Text PDFChem Rev
September 2025
Center for Computational Life Sciences, Lerner Research Institute, The Cleveland Clinic, Cleveland, Ohio 44195, United States.
Computational methods have revolutionized NMR spectroscopy, driving significant advancements in structural biology and related fields. This review focuses on recent developments in quantum chemical and machine learning approaches for computational NMR, emphasizing their role in enhancing accuracy, efficiency, and scalability. QM methods provide precise predictions of NMR parameters, enabling detailed structural characterization of diverse systems.
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