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Crystallography is a quintessential method for determining the atomic structure of crystals. The most common implementation of crystallography uses single crystals that must be of sufficient size, typically tens of micrometres or larger, depending on the complexity of the crystal structure. The emergence of serial data-collection methods in crystallography, particularly for time-resolved experiments, opens up opportunities to develop new routes to structure determination for nanocrystals and ensembles of crystals. Fluctuation X-ray scattering is a correlation-based approach for single-particle imaging from ensembles of identical particles, but has yet to be applied to crystal structure determination. Here, an iterative algorithm is presented that recovers crystal structure-factor intensities from fluctuation X-ray scattering correlations. The capabilities of this algorithm are demonstrated by recovering the structure of three small-molecule crystals and a protein crystal from simulated fluctuation X-ray scattering correlations. This method could facilitate the recovery of structure-factor intensities from crystals in serial crystallography experiments and relax sample requirements for crystallography experiments.

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This article is the second part of a series dealing with the description and visualization of mathematical functions used to describe a powder diffraction pattern for teaching and education purposes. The first part dealt with the instrumental and sample contributions to the profile of a Bragg peak [Dinnebier & Scardi (2021 ▸). J. Appl. Cryst. 54, 1811-1831]. The second part, here, deals with the mathematics and physics of the intensity in X-ray powder diffraction. Scholarly scripts are again provided using the Wolfram language in Mathematica.

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OBJECTIVE: To build a combined model that integrates clinical data, contrast-enhanced ultrasound, and magnetic resonance perfusion-weighted imaging-based radiomics for predicting the possibility of biochemical recurrence of prostate carcinoma and develop a nomogram tool. METHOD: We retrospectively analyzed the clinical, ultrasound, and magnetic resonance imaging data of 206 patients pathologically confirmed with prostate carcinoma and receiving radical prostatectomy at Xiangyang No. 1 People's Hospital from February 2015 to August 2021. Based on one to 7 years of follow-up (prostate specific antigen [PSA] level≥0.2 ng/mL, indicative of prostate carcinoma-biochemical recurrence), the patients were divided into biochemical recurrence group (n = 77) and normal group (n = 129). The training and testing sets were formed by dividing the patients at a 7:3 ratio. In training set, The magnetic resonance perfusion-weighted imaging-based radiomics radscore was generated using lasso regression. Several predictive models were built based on the patients' clinical imaging data. The predictive efficacy (area under the curve) of these models was compared using the MedCalc software. The decision curve analysis was conducted using the R to compare the net benefit. Finally, an external validation was carried out on the testing set, and the nomogram tool was developed for predicting prostate carcinoma-biochemical recurrence. RESULT: The univariate analysis confirmed that Tumor diameter, tumor node metastasis classification stage of tumor, lymph node metastasis or distance metastasis, Gleason grade, preoperative PSA, ultrasound (peak intensity, arrival time, and elastography grade), and magnetic resonance imaging-radscore1/2 were predictors of prostate carcinoma-biochemical recurrence. On the training set, the combined model based on the above factors had the highest predictive efficacy for prostate carcinoma-biochemical recurrence (area under the curve: 0.91; odds ratio 0.02, 95% confidence interval: 0.85-0.95). The predictive performance of the combined model was significantly higher than that of the model based on general clinical data (area under the curve: 0.74; odds ratio 0.04, 95% confidence interval: 0.67-0.81, P < .05), contrast-enhanced ultrasound (area under the curve: 0.61; odds ratio 0.05 95% confidence interval: 0.53-0.69, P < .05), and the magnetic resonance imaging-based radiomics model (area under the curve: 0.85; odds ratio 0.03, 95% confidence interval: 0.78-0.91, P = .01). The decision curve analysis also indicated the maximum net benefit derived from the combined model, which agreed with the validation results on the testing set. The nomogram tool developed based on the combined model achieved a good performance in clinical applications. CONCLUSION: The magnetic resonance imaging texture parameters extracted by magnetic resonance perfusion-weighted imaging Lasso regression could help increase the accuracy of the predictive model. The combined model and the nomogram tool provide support for the clinical screening of the populations at a risk for biochemical recurrence.

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This study aimed to examine the most demanding passages of play in elite youth soccer for congested and non-congested fixture schedules. Seventeen elite youth male soccer players (18.2 ± 1.3 years old) participated in this study across 30 competitive matches. Assessed matches included congested (n = 12, three matches within eight consecutive days or less) and non-congested matches (n = 18, at least 5 days between matches). The players' activity profiles during matches were analysed using global positioning measurement units (GPS). Players activity included: distance covered, distance covered at different velocities, high-intensity accelerations and decelerations, and player load. The most demanding passages (MDP) of match play was calculated using a moving average method within three-time windows (i.e., 1, 5, and 10 min). Data were analysed using a Bayesian ANOVA. During congested fixtures, the players' distance covered and player load declined, with the former decreasing across all the MDP time windows, whereas the latter exclusively into the long-time windows (i.e., 5 and 10 min). Conversely, statistical differences in the remaining variables were anecdotal and in favour of the null hypothesis (i.e., Bayes factor <1), suggesting a non-influence of the competition fixture schedule. These findings provide insight into the MDP of youth soccer, helping practitioners to periodize training and recovery strategies during different competitive fixture schedules.

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Objective: The Woven EndoBridge (WEB) device (MicroVention, Tustin, CA) has extended the treatment of cerebral aneurysms. Despite the fact that the WEB device has shown promising clinical results, little is known about the caused intra-aneurysmal flow alterations. Here we present our clinical experience with the WEB, including examining various syngo iFlow (Siemens AG, Erlangen, Germany) parameters to predict aneurysm occlusion. Methods: We reviewed the data from patients with unruptured cerebral aneurysms treated with a WEB device between 2016 and 2020. Aneurysm occlusion and complications were assessed. Furthermore, different quantitative criteria were evaluated using syngo iFlow after digital subtraction angiography. Results: A total of 26 patients hosting 26 cerebral aneurysms met the inclusion criteria. Follow-up was available for 21 patients, with a mean of 7.3 ± 6.3 months. A total of 71.4% (n = 15) of the aneurysms included were located in the anterior and 28.6% (n = 6) in the posterior circulation. Adequate aneurysm occlusion was achieved in 85.7% (n = 18). The iFlow parameters for reduced aneurysm outflow (ID-R) differed significantly from the parameters for reduced inflow (PI-R and PI-D) (P < 0.001). The parameters did not differ significantly between adequately and insufficiently occluded aneurysms. Only a trend towards a lower ID-R of insufficiently occluded aneurysms was observed (P = 0.063), indicating a potential predictive value for insufficient aneurysmal outflow. There was no treatment-related morbidity or mortality. Conclusions: The applied syngo iFlow parameters confirmed that flow changes induced by the WEB device significantly affect outflow compared to inflow and have potential predictive value for adequate aneurysm occlusion.

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Temperature sensors are widely used in important fields such as daily home, medical care, and aerospace as a commonly used device for measuring temperature. Traditional temperature sensors such as thermocouples, thermal resistances, and infrared sensors are technically mature; however, they have limitations in the application environment, temperature measurement range, and temperature measurement accuracy. An eye-resolvable surface plasmon-enhanced fluorescence temperature sensor based on dual-emission Ag@SiO2@CdS/ZnS composite nanoparticle film with multiple-parameter detectable signals and high response sensitivity was proposed in this work. The temperature sensor's x-chromaticity coordinate varied from 0.299 to 0.358 in the range of 77-297 K, while the y-chromaticity coordinate varied from 0.288 to 0.440, displaying eye-resolvable surface plasmon-enhanced fluorescence. The ratiometric response of two isolated photoluminescence (PL) peak-integrated areas located around 446 and 592 nm was found to be significantly temperature dependent, with a thermal sensitivity of 1.4% K-1, which can be used as an additional parameter to measure the precise temperature. Furthermore, the surface state emission peak intensity was linearly related to temperature, with a correlation index Adj. R-Square of 99.8%. Multiple independent temperature estimates can help with self-calibration and improve the measurement accuracy. Our findings show that the designed sensors can detect low temperatures while maintaining stability and reproducibility.

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Introduction: The purpose of this study was to compare the most demanding scenarios (MDS) of match-play across five different team sports of the same club (basketball, futsal, handball, rink hockey and soccer) during five different time epochs (30, 60, 120, 180 and 300 s).Material and methodsSixty-five professional male players were monitored across 14 to 17 official matches via a local positioning system. Peak physical demands included total distance, distance, and actions >18 km·h−1 and distance and number of accelerations and decelerations >2 m·s−2. One-way analysis of variance and Tukey post-hoc tests were used to test statistical significance (p <.05), whereas standardized Cohen's effect size and the respective 95% confidence intervals were calculated to detect differences between team sports.ResultsWhile soccer and rink hockey achieved the greatest MDS in total distance, and distance and number of actions >18 km·h−1 during all the time epochs examined, basketball presented the highest peak values in number of accelerations and decelerations >2 m·s−2 during 30-s and 60-s time epochs.ConclusionIn conclusion, the MDS during competition are significantly different across team sports, which can be useful in determining the upper limit threshold for sport-specific training optimisation and return to play purposes. (AU)

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Diagnostic tools for the early detection of renal injury caused by hyperuricemia are still lacking. Here, we investigated whether contrast-enhanced ultrasound (CEUS) could be used as a diagnostic tool for hyperuricemic nephropathy (HN). In the HN rat model, CEUS detected a significant decline in renal cortical perfusion compared with that in control rats. Peak intensity (PI) values correlated significantly with serum KIM-1 levels and fibrosis scores in HN rats. An early decline in PI values was also observed in chronic kidney disease (CKD) stage 1 patients with HN compared with the controls (61.1±4.52 dB versus 65.80±7.10 dB) and correlated with renal function in the patients with HN. In contrast, an increase in time to reach PI values was detected in HN patients with stage 1 CKD (15.14±1.75 s versus 14.52±4.75 s) and was more pronounced in CKD stage 4 patients (67.32±3.29 s). CEUS was able to detect abnormal renal perfusion in early CKD with HN, which correlated with renal function decline, suggesting that CEUS could be used as a noninvasive tool for assessing renal function in patients with HN.

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The present study investigated the position-specific match demands and heart rate response of female elite footballers, with special focus on the full-game, end-game, and peak-intensity periods. In total, 217 match observations were performed in 94 players from all eight teams of the best Danish Women's League, that is, goalkeepers (GK, n = 10), central defenders (CD, n = 23), full-backs (FB, n = 18), central midfielders (CM, n = 28), external midfielders (EM, n = 18), and forwards (FW, n = 11). Positional data (GPS; 10 Hz Polar Team Pro) and HR responses were collected. HRmean and HRpeak were 87%-89% and 98%-99% of HRmax , for outfield players, with no positional differences. CM, EM, and FB covered 8%-14% greater (P < .001) match distances than CD. EM, FW, FB, and CM performed 40%-64% more (P < .05) high-speed running and 41%-95% more (P < .01) very-high-speed running (VHSR) than CD. From the first to the last 15-minute period, total distance, except for FW, number of VHSR, except FB, peak speed and sum of accelerations and sum of decelerations decreased (P < .05) for all outfield positions. In the most intense 5-minute period, EM, FB, and CM performed 25%-34% more (P < .01) HSR than CD, whereas EM, FW, and FB performed 36%-49% more (P < .01) VHSR than CD. In conclusion, competitive elite female matches impose high physical demands on all outfield playing positions, with high aerobic loading throughout matches and marked declines in high-speed running and intense accelerations and decelerations toward the end of games. Overall physical match demands are much lower for central defenders than for the other outfield playing positions, albeit this difference is minimized in peak-intensity periods.

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BACKGROUND: The antitumor effect of a drug is considered to be associated with a decrease in tumor blood flow. AIMS: We investigated whether the efficacy of lenvatinib (LEN) could be accurately assessed by measuring blood flow in hepatocellular carcinoma (HCC) during early treatment stages. METHODS AND RESULTS: Blood flow changes and treatment results of 19 patients who underwent contrast-enhanced ultrasound (CEUS), before and after LEN administration, in Kurume University Hospital from July 2018 to June 2020 were examined. Blood flow was evaluated after the intravenous administration of perflubutane (0.015 ml/kg). The vascular phase was photographed and used as RAW data, and time-intensity curve analysis was used to obtain the region of interest (ROI) on the entire tumor nodule and quantify tumor blood flow. The evaluation was performed before and 1 and 4 weeks after LEN administration. Mean ± standard deviation (SD) values of the brightness of blood flow in the background liver before and 1 and 4 weeks after LEN administration were 2.84 × 10-4 ± 2.94 × 10-4 , 3.07 × 10-4 ± 3.79 × 10-4 , and 10.0 × 10-4 ± 20.8 × 10-4 dB, respectively. Blood flow in the background liver did not significantly decrease at 1 and 4 weeks compared with that before treatment. Mean ± SD values of the brightness of blood flow in HCC before and 1 and 4 weeks after administration were 3.49 × 10-3 ± 4.58 × 10-3 , 1.16 × 10-3 ± 1.57 × 10-3 , and 6.39 × 10-3 ± 22.8 × 10-3 dB, respectively. Blood flow in HCC after 1 week was significantly lower than that before administration (p = .0192). The therapeutic effects were significantly higher in the group with ≥50% blood flow reduction in HCC at 1 week after administration (p = .0038) and the group with reduced blood flow in HCC at 4 weeks after administration (p = .0051) than those before administration. CONCLUSION: Early blood flow evaluation by CEUS may be useful in predicting the therapeutic effect of LEN for unresectable advanced HCC.

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The measurement of cutting force is an effective method for machining condition monitoring in intelligent manufacturing. Titanium nitride films and silicon nitride films were prepared on 304 stainless steel substrates by DC-reactive magnetron sputtering and plasma-enhanced chemical vapor deposition (PECVD). The effects of substrate negative bias and nitrogen flow on the surface microstructures of TiN film were investigated. The smoothness of the film is optimal when the bias voltage is -60 V. X-ray diffraction (XRD) analysis was performed on the samples with the optimal smoothness, and it was found that when the nitrogen flow rate was higher than 2 sccm, the titanium nitride film had a mixed phase of TiN(111) and (200). It is further revealed that the change of peak intensity of TiN(200) can be enhanced by nitrogen flow. Through atomic force microscopy (AFM), it is found that the stronger the intensity of the TiN (200) peak, the smoother the surface of the film is. Finally, the effect of different film thicknesses on the hardness and toughness of the TiN/Si3N4 film system was studied by nanoindentation experiments. The nanohardness (H) of the TiN/Si3N4 film can reach 39.2 GPa, the elastic modulus (E) is 480.4 GPa, the optimal toughness value (H3/E2) is 0.261 GPa, and the sample has good insulation performance. Linear fitting of the film's toughness to nanohardness shows that TiN/Si3N4 films with higher hardness usually have a higher H3/E2 ratio.

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Analysis of differential abundance in proteomics data sets requires careful application of missing value imputation. Missing abundance values widely vary when performing comparisons across different sample treatments. For example, one would expect a consistent rate of "missing at random" (MAR) across batches of samples and varying rates of "missing not at random" (MNAR) depending on the inherent difference in sample treatments within the study. The missing value imputation strategy must thus be selected that best accounts for both MAR and MNAR simultaneously. Several important issues must be considered when deciding the appropriate missing value imputation strategy: (1) when it is appropriate to impute data; (2) how to choose a method that reflects the combinatorial manner of MAR and MNAR that occurs in an experiment. This paper provides an evaluation of missing value imputation strategies used in proteomics and presents a case for the use of hybrid left-censored missing value imputation approaches that can handle the MNAR problem common to proteomics data.

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With the increasing knowledge about the important roles of gut microbiota on the biological system, a systematic strategy to profile the fecal metabolome is urgently needed. Thus, an unbiased, efficient, and reproducible fecal metabolite extraction protocol needs to be established; however, the effect of biphasic extraction methods for the fecal samples remains unclear. In this study, five different methods were assessed in the extraction of polar and non-polar metabolites for the liquid chromatography-mass spectrometry (LC-MS)-based mouse fecal metabolomic study. First, the detection coverage of two extraction systems, the Bligh and Dyer extraction method (M1, chloroform/methanol/water, 2/2/1.8) and Matyash method (M2, methyl tert-butyl ether (MTBE)/methanol/water, 10/3/2.5), was compared; then, MTBE/methanol/water system with different solvent ratios (M3, 2.6/2.0/2.4; M4, 4.5/1/2.5; and M5, 3/2.5/2.5) were further evaluated. The results showed that M2 showed higher detection coverage than M1. For the MTBE/methanol/water system with different solvent ratios, M3 showed the largest detection coverage based on peak numbers and numbers of putatively annotated metabolites, while M4 presented the least overlap between two phases, higher peak intensities of metabolites, and superior reproducibility. Based on the above evidence, M4 was recommended for the biphasic extraction of fecal metabolites in the LC-MS-based mouse fecal metabolomic study.

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The purpose of this study was to compare average physical demands and the most demanding 60-s scenarios of basketball match-play between five different age groups. Sixty-four male basketball players from five different age groups were monitored across eight regular-season home games. Physical demands were examined using a local positioning system and included total distance covered, distance >18 km·h-1, the number of accelerations (≥2 m·s-2) and decelerations (≤-2 m·s-2). All four game performance variables increased significantly (58.4 - 639.2%) when calculated with rolling average techniques in comparison to average physical demand values. Furthermore, the current investigation found that while Under-12 presented the highest result in relative total distance covered (p < .001; effect size = 0.58-2.01), they also showed the lowest values in the most demanding scenarios of match play and small-to-moderate effect sizes compared with their older counterparts. Both average physical demands and the most demanding scenarios presented an increasing tendency with age when distance >18 km·h-1 in basketball players was assessed. More specifically, the Under-12 age group achieved the lowest values and showed significant differences with the other four teams in both game analysis techniques (p < .001; effect size = 0.53 - 1.32). In conclusion, average game demands are shown to remarkably underestimate the most demanding scenarios of basketball match-play, and there are multiple significant differences between particular age groups.

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Despite their many advantages, issues remain unresolved over the variability in catalytic activities in supported gold nanoparticle (AuNP)-based catalysts, which requires precise characterization to unravel the presence of any fine features. Herein, upon analyzing the Au 4f core-level spin-orbit components in many as-synthesized AuNP-based catalysts, we observed that like deviations in the Au 4f7/2 binding energy positions, both the Au 4f7/2-to-Au 4f5/2 peak intensity and linewidth ratios varied largely from the standard statistical bulk reference values. These deviations were observed in all the as-synthesized supported AuNPs irrespective of different synthesis conditions, variations in size, shape or morphology of the gold nanoparticles, and different support materials. On the other hand, the spin-orbit-splitting values remained almost unchanged and did not show any appreciable deviations from the atomic or bulk standard gold values. These deviations could originate due to alterations in the electronic band structures in the supported AuNPs and might be present in other NP-based catalyst systems as well, which could be the subject of future research interest.

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Two-photon fluorescence (TPF) of olive oils is discovered and observed experimentally for the first time. Variations of the single-photon fluorescence (SPF) and TPF with the excitation wavelength are investigated for four different olive oils. The results show that fluorescence of the cosmetic olive oils (COO) is very weak and exhibits only one spectral peak around 490 nm. While for the ordinary edible oils (OEO) whether they are during their shelf life or not, their fluorescence spectra may exhibit multiple peak structures. The short-term natural expiration only slightly weakens TPF of OEO. Moreover, the excitation wavelength affects the OEO spectra considerably in terms of the spectral peak number, the spectral peak position, and spectral shapes. When the excitation wavelength decreases from 700 nm, the whole TPF of the OEO also decreases. Relatively, however, the short wave band will decrease and disappear more quickly. While for the SPF, the long wave band will decrease and disappear first. The optimal excitation wavelengths to make the TPF strongest are around 700 nm and 640 nm for OEOs and COO, respectively. And effects of temperature on SPF and TPF of extra virgin olive oil are also explored. This work may be of significance for its potential applications in TPF detection and two-photon laser.

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Long-range heteronuclear single quantum correlation (LR-HSQC) experiments may be applied for detecting long-range correlations but suffer from two disadvantages, common to all heteronuclear long-range correlation experiments: (i) The information density in LR-HSQC spectra may be too high to be used directly without "filtering out" shorter range correlations, and (ii) often, substantial differences in intensity among cross peaks exist, potentially hampering the visualization of weak, often crucial cross peaks. In this contribution, we propose a modified LR-HSQC experiment, the LR-HTQC experiment (Long-Range Heteronuclear Triple Quantum Correlation) that partially solves the problems aforementioned. We show theoretically and experimentally that the LR-HTQC experiment removes the intense cross peaks of CH spin pairs, substantially reduces the medium intensity of cross peaks originating from CHH' spin systems, whereas the typically weak intensity of cross peaks of CHH'H″ and C(H)n, n > 3 spin systems is less affected. Consequently, the LR-HTQC experiment affords simplified long-range heteronuclear shift correlation spectra and scales down large intensity differences among different types of cross peaks, although a certain general reduction of signal intensities has to be accepted.

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The capability of contrast-enhanced ultrasound (CEUS) to assess the prognosis and chronicity of chronic kidney disease (CKD) was evaluated in patients diagnosed with CKD in 2014 at Ren Ji Hospital, Shanghai, China. Time-intensity curves and quantitative indexes were created using QLab quantification software. Kidney biopsies were analyzed with α-smooth muscle actin immunohistochemistry. According to the renal chronicity score, patients were divided into four groups: minimal (n = 14), mild (n = 73), moderate (n = 49) and severe (n = 31). Multivariate logistic regression analysis revealed that the derived peak intensity (DPI) was independently associated with the renal chronicity score. Of 167 CKD patients (median follow-up: 30.4 ± 18.7 mo), 31 (18.6%) exhibited CKD progression, with a decline in the glomerular filtration rate of more than 25% or end-stage renal disease. Multivariate Cox regression analysis revealed that a lower DPI was independently associated with CKD progression. This study indicates that DPI is a reliable CEUS parameter for evaluating chronic renal changes and an independent prognostic factor of CKD.

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Metabolomics study of a biological system often involves the analysis of many comparative samples over a period of several days or weeks. This process of long-term sample runs can encounter unexpected instrument drifts such as small leaks in liquid chromatography-mass spectrometry (LC-MS), degradation of column performance, and MS signal intensity change. A robust analytical method should ideally tolerate these instrumental drifts as much as possible. In this work, we report a case study to demonstrate the high tolerance of differential chemical isotope labeling (CIL) LC-MS method for quantitative metabolome analysis. In a study of using a rat model to examine the metabolome changes during rheumatoid arthritis (RA) disease development and treatment, over 468 samples were analyzed over a period of 15 days in three batches. During the sample runs, a small leak in LC was discovered after a batch of analyses was completed. Reanalysis of these samples was not an option as sample amounts were limited. To overcome the problem caused by the small leak, we applied a method of retention time correction to the LC-MS data to align peak pairs from different runs with different degrees of leak, followed by peak ratio calculation and analysis. Herein, we illustrate that using 12 C-/13 C-peak pair intensity values in CIL LC-MS as a measurement of concentration changes in different samples could tolerate the signal drifts, while using the absolute intensity values (ie, 12 C-peak as in conventional LC-MS) was not as reliable. We hope that the case study illustrated and the method of overcoming the small-leak-caused signal drifts can be helpful to others who may encounter this kind of situation in long-term sample runs.

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Fish products are a promising source of collagen; however, these extracts are biochemically unstable. Acid-soluble collagen (ASC) was isolated from the skin of eleven fish species at various physiological temperatures (Tp). Structural features of these samples were analysed in detail using Circular Dichroism (CD) and compared to their biochemical characteristics. Positive correlation (r = 0.74, p < 0.01) between the Tp and ratio of positive peak intensity to negative peak intensity (Rpn) in CD analysis suggested a higher thermal stability of ASC from warm-water fish, owing to a higher content of cyclic imino acids, such as proline and hydroxyproline (Hyp). Conversely, cold-water fish ASCs contain significantly higher levels of acyclic, hydroxyl groups carrying Ser. These results indicated that CD spectrum techniques including Rpn measurement are concise and helpful for direct detection of the triple helix structure of fish collagens, and that this structure is tightly linked to thermostability of this molecule.

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