The quantitative measurement of adsorbed guest species within metal-organic framework (MOF) pores is of fundamental importance for evaluating the adsorption performance of MOFs. However, routine analytic techniques such as thermogravimetric analysis cannot distinguish the contribution from species adsorbed within pores, species adsorbed on the surface, and gas phase or liquid phase encapsulated in the inter-crystalline space. Herein, we developed a new quantification method based on the cross-polarization (CP) solid-state nuclear magnetic resonance (ssNMR) technique, in which only the species within MOF pores are selectively probed due to the dramatically reduced mobility. Using the commercialized MOF α-Mg3(HCOO)6 as an example, a good linear correlation between Areaguest/Areaframework (i. e., the integrated area of guest and framework 13C NMR signals) and guest loading can be observed for several representative molecules such as benzene, tetrahydrofuran (THF), and 1,4-dioxane, clearly revealing the feasibility of CP quantification approach. The effects of guest molecule and corresponding residual mobility on the CP quantification are further discussed by varying the geometry and size of guest molecules. This methodology thus provides an effective and irreplaceable route to evaluate the adsorption performance of porous materials in-depth, especially for liquid-phase adsorption and gas-phase adsorption in which the capillary condensation is not negligible.

The processing of traditional Chinese medicine (TCM) plays an important role in the clinical application, which usually has the function of \"increasing efficiency and reducing toxicity\". Polygonum multiflorum (PM) has been reported to induce hepatotoxicity, while it is believed that the toxicity is reduced after processing. Studies have shown that the hepatotoxicity of PM is closely related to the changes in chemical components before and after processing. However, there is no comprehensive investigation on the chemical changes of PM during the processing progress. In this research, we established a comprehensive method to profile both small molecule compounds and polysaccharides from raw and different processed PM samples. In detail, an online two-dimensional liquid chromatography coupled with quadrupole-orbitrap mass spectrometry (2D-LC/Q-Orbitrap MS) was utilized to investigate the small molecules, and a total of 150 compounds were characterized successfully. After multivariate statistical analysis, 49 differential compounds between raw and processed products were screened out. Furthermore, an accurate and comprehensive method for quantification of differential compounds in PM samples was established based on ultra-high performance liquid chromatography/Q-Orbitrap-MS (UHPLC/Q-Orbitrap-MS) within 16 min. In addition, the changes of polysaccharides in different PM samples were analyzed, and it was found that the addition of black beans and steaming times would affect the content and composition of polysaccharides in PM significantly. Our work provided a reference basis for revealing the scientific connotation of the processing technology and increasing the quality control and safety of PM.

UNASSIGNED: Anthropometric variants in prepubertal boys with hypospadias were assigned and assessed to illustrate anatomical malformation.
UNASSIGNED: A total of 516 prepubertal (Tanner grade Ⅰ) boys with hypospadias who were admitted to three medical centers between March 2021 and December 2021 and met the selection criteria for primary surgery were selected. The age of the boys ranged from 10 to 111 months, with an average of 32.6 months. Hypospadias were classified according to the location of the urethral defect, 47 cases (9.11%) of the distal type (the urethral defect is in the coronal groove or beyond), 208 cases (40.31%) of the middle type (the urethral defect is in the penis body), and 261 cases (50.58%) of the proximal type (the urethral defect is at the junction or proximal side of the penis and scrotum). The following indexes were measured: penis length before and immediately after operation, reconstructed urethral length, and total urethral length. Morphological indicators of the glans area, including preoperative height and width of glans, AB, BC, AE, AD, effective AD, CC, BB, the urethral plate width of the coronal sulcus, and postoperative height and width of glans, AB, BE, and AD. In which point A is the distal endpoint of navicular groove, point B is the protuberance lateral to the navicular groove, point C is the ventrolateral protuberance of the glans corona, point D is the dorsal midline point of the glans corona, and point E is the ventral midline point of the coronal sulcus. The foreskin morphological indicators, including the foreskin width, inner foreskin length, and outer foreskin length. The scrotal morphological indicators, including the left, right, and front penile to scrotum distance. The anogenital distances, including anoscrotal distance 1 (ASD1), ASD2, anogenital distance 1 (AGD1), and AGD2.
UNASSIGNED: The penis length of the distal, middle, and proximal types decreased successively before operation, the reconstructed urethral length increased successively and the total urethral length decreased successively, these differences were all significant ( P<0.05). The height and width of the glans of the distal, middle, and proximal types significantly decreased successively ( P<0.05), but the height/width of the glans was generally close; AB value, AD value, and effective AD value significantly decreased successively ( P<0.05); there was no significant difference in BB value, urethral plate width of the coronary sulcus, and (AB+BC)/AD value between the groups ( P>0.05). There was no significant difference in the width of glans between the groups after operation ( P>0.05); AB value and AB/BE value increased successively, and AD value decreased successively, these differences were all significant ( P<0.05). The inner foreskin length in the 3 groups significantly decreased successively ( P<0.05), while the outer foreskin length had no significant difference ( P>0.05). The left penile to scrotum distance of middle, distal, and proximal types significantly increased successively ( P<0.05). ASD1, AGD1, and AGD2 significantly decreased from distal type to proximal type successively ( P<0.05). The other indicators\' differences were significant only between some groups ( P<0.05).
UNASSIGNED: The anatomic abnormalities of hypospadias can be described by anthropometric indicators, which can be used as the basis for further standardized surgical guidance.
UNASSIGNED: 研究青春期前尿道下裂各项相关人体测量学指标，数据化描述尿道下裂的解剖异常。.
UNASSIGNED: 选择2021年3月—12月3个医学中心收治且符合选择标准的516例青春期前（Tanner Ⅰ级）尿道下裂初次手术患儿作为研究对象，患儿年龄10～111个月，平均32.6个月。尿道下裂按照尿道缺损所达位置分型，远段型（尿道缺损在冠状沟或以远）47例（9.11%），中段型（尿道缺损在阴茎体段）208例（40.31%），近段型（尿道缺损在阴茎阴囊交界部或近侧）261例（50.58%）。测量以下指标：术前和术后即刻阴茎长度，重建尿道长度和尿道总长度；阴茎头区形态指标，包括术前阴茎头高度和宽度、AB、BC、AE、AD、有效AD、CC、BB、冠状沟尿道板宽度以及术后阴茎头高度和宽度、AB、BE和AD，其中A点为舟状沟顶点、B点为舟状沟侧方隆突、C点为阴茎头冠腹外侧隆突、D点为阴茎头冠背侧中点、E点为冠状沟腹侧中线；包皮帽形态指标，包括包皮帽宽度、内板和外板长度；阴囊形态指标，包括左侧、右侧和前方阴茎阴囊距；肛殖距，包括肛门阴囊距1（anoscrotal distance 1，ASD1）、ASD2、肛门阴茎距1（anogenital distance 1，AGD1）和AGD2。.
UNASSIGNED: 远段型、中段型和近段型术前阴茎长度依次减少，重建尿道长度依次增加，术后尿道总长度依次减少（ P<0.05）。术前远段型、中段型、近段型阴茎头高度依次递减（ P<0.05），但阴茎头高度/宽度值大体接近；AB值、AD值、有效AD值依次减少（ P<0.05）；BB值、冠状沟尿道板宽度和（AB+BC）/AD值在各型间差异均无统计学意义（ P>0.05）。术后阴茎头宽度各型间差异均无统计学意义（ P>0.05）；AB值和AB/BE值依次增加，AD值依次递减（ P<0.05）。3型包皮内板长度递减（ P<0.05），外板长度差异无统计学意义（ P>0.05）。中段型、远段型和近段型左侧阴茎阴囊距依次增加（ P<0.05）。ASD1、AGD1和AGD2从远段型至近段型依次递减（ P<0.05）。其余指标仅在部分两两组间比较差异有统计学意义（ P<0.05）。.
UNASSIGNED: 尿道下裂的解剖异常可以用人体测量学指标进行数据化描述，以作为进一步规范化手术指导的基础。.

BACKGROUND: We investigated the potential use of SPECT quantification in addition to qualitative brain perfusion analysis for the detection of anti-NMDAR encephalitis. The question is how to normalize brain activity to be able to quantitatively detect perfusion patterns. Usually, brain activity is normalized to a structure considered unaffected by the disease.
METHODS: Brain [99mTc]-HMPAO SPECT was performed as a method to detect brain perfusion patterns. The patterns of abnormal brain perfusion cannot always be reliably and qualitatively assessed when dealing with rare diseases. Recent advances in SPECT quantification using commercial software have enabled more objective and detailed analysis of brain perfusion. The cerebellum and whole brain were used as the normalization structures and were compared with visual analysis.
RESULTS: The quantification analysis performed with whole brain normalization confirmed right parietal lobe hypoperfusion while also detecting statistically significant left-to-right perfusion differences between the temporal lobe and thalamus. Whole brain normalization further described bilateral frontal lobe hyperperfusion, predominantly of the left lobe, and was in accordance with visual analysis.
CONCLUSIONS: SPECT quantitative brain perfusion analysis, using the whole brain as the normalization structure rather than the cerebellum, in this case, improved confidence in the visual detection of anti-NMDAR encephalitis and provided unexpected solutions to atypical psychiatric dilemmas.

BACKGROUND: Currently, there is no consensus on the optimal partial volume correction (PVC) algorithm for oncology imaging. Several existing PVC methods require knowledge of the reconstructed resolution, usually as the point spread function (PSF)-often assumed to be spatially invariant. However, this is not the case for SPECT imaging. This work aimed to assess the accuracy of SPECT quantification when PVC is applied using a case-specific PSF.
METHODS: Simulations of SPECT [Formula: see text]Tc imaging were performed for a range of activity distributions, including those replicating typical clinical oncology studies. Gaussian PSFs in reconstructed images were estimated using perturbation with a small point source. Estimates of the PSF were made in situations which could be encountered in a patient study, including; different positions in the field of view, different lesion shapes, sizes and contrasts, noise-free and noisy data. Ground truth images were convolved with the perturbation-estimated PSF, and with a PSF reflecting the resolution at the centre of the field of view. Both were compared with reconstructed images and the root-mean-square error calculated to assess the accuracy of the estimated PSF. PVC was applied using Single Target Correction, incorporating the perturbation-estimated PSF. Corrected regional mean values were assessed for quantitative accuracy.
RESULTS: Perturbation-estimated PSF values demonstrated dependence on the position in the Field of View and the number of OSEM iterations. A lower root mean squared error was observed when convolution of the ground truth image was performed with the perturbation-estimated PSF, compared with convolution using a different PSF. Regional mean values following PVC using the perturbation-estimated PSF were more accurate than uncorrected data, or data corrected with PVC using an unsuitable PSF. This was the case for both simple and anthropomorphic phantoms. For the simple phantom, regional mean values were within 0.7% of the ground truth values. Accuracy improved after 5 or more OSEM iterations (10 subsets). For the anthropomorphic phantoms, post-correction regional mean values were within 1.6% of the ground truth values for noise-free uniform lesions.
CONCLUSIONS: Perturbation using a simulated point source could potentially improve quantitative SPECT accuracy via the application of PVC, provided that sufficient reconstruction iterations are used.

We aimed to estimate the nature and prevalence of paroxysmal nocturnal hemoglobinuria (PNH) among Omani patients. We performed a retrospective review of all patients who were tested for PNH by flow cytometry at the Sultan Qaboos University Hospital, Muscat, between 2012 and 2019. Manifestations, treatment modalities, and outcomes were assessed. A total of 10 patients were diagnosed or were on follow-up for PNH (median age 22.5 years). Clinical manifestations included fatigue (80%) and anemia (70%). Six patients had classical PNH with hemolysis, three had PNH in the context of aplastic anemia, and one patient had subclinical PNH. The median total clone size (type II + III) for neutrophils was 95.5 (range: 1.5-97) (FLAER/CD24) and for monocytes was 91.6 (range = 0.04-99) (FLAER/CD14). Four patients had clone sizes > 50% at the time of diagnosis. The median follow-up period of the patients was 62 months (range = 8-204 months). One patient suffered thrombosis. Three patients were on immunosuppressant agents, five were initiated on eculizumab, and four had a bone marrow transplant. No deaths were reported in the cohort. The estimated average incidence of PNH among Omani patients was 1.5 per 5 000 000. PNH is rare in the Omani population. The predominant presentation is hemolytic anemia.

Background: Currently, no regulatory guidelines are available for parallelism assessment for LC-MS biomarker quantification. Spike recovery, standard addition and dilutional linearity are recommended with no mention of the implications of applying these approaches. Results: Here, using human urine creatinine, the authors compared spike recovery and standard addition in LC-MS biomarker quantification, and evaluated a new hybrid approach: parallelism QCs. The authors drew different conclusions based on which approach was used (<15% cutoff). Conclusion: Current recommended approaches may lead to different conclusions and are not equivalent and interchangeable. The authors recommend that standard addition should be the universal \'go-to\' method for LC-MS biomarker parallelism assessment; parallelism QCs, which consider the total concentration as the theoretical value, can be used if the authentic matrix is limited.

Lipidomics aim to quantify lipid species in all kinds of samples, including tissues. To subject a fixed amount of sample to various workflows, tissue homogenates were frequently prepared at defined concentrations in water or by addition of organic solvents. Here, we investigated this first step of tissue lipidomics by quantitative flow injection analysis coupled to Fourier-Transform mass spectrometry (FTMS). The influence of sample concentration, solvent composition, and homogenization procedure on the recovery of lipids was studied in murine liver. Liver homogenates were prepared either by grinding tissue in liquid nitrogen or by bead-based homogenization. Ground samples were dissolved at different concentrations in water, methanol, and water/methanol = 1/1 (v/v). Here, lipid recovery depends on solvent composition and sample concentration. The recovery of nonpolar lipid classes, including triglycerides and cholesteryl ester, was decreased in methanolic homogenates. In contrast, due to superior dispersion of precipitates, bead-based homogenization resulted in efficient lipid recovery independent of the solvent composition. However, lipid distribution within samples, i.e., lipid content of supernatant and pellet following centrifugation, was altered substantially by solvent composition. In conclusion, accurate lipid quantification of tissue homogenates requires evaluation of solvent composition, sample concentration, as well as the homogenization method to guarantee efficient lipid recovery. Due to a potential loss of lipids, removal of precipitates by centrifugation prior to lipid extraction should be avoided.

Tryptamines represent a group of hallucinogenic new psychoactive substances with increasing prevalence. Unfortunately, only limited data concerning their toxicology and bioanalysis is available as tryptamines are not included in routine screening procedures in many laboratories. In order to expand the current knowledge, we report a non-fatal clinical toxicology case involving the synthetic tryptamine 4-HO-MET (4-hydroxy-N-methyl-N-ethyl-tryptamine, 3-{2-[ethyl(methyl)amino]ethyl}-1H-indol-4-ol, metocin, or methylcybin). Only blood was available and our systematic blood plasma screening approaches based on gas chromatography-mass spectrometry (GC-MS) and liquid chromatography (LC) coupled to low-resolution linear ion trap mass spectrometry (ITMSn) or high-resolution tandem mass spectrometry (HRMS/MS) were conducted. The ingestion of the synthetic tryptamine 4-HO-MET could be revealed by blood plasma analysis using both LC-based systematic screening approaches, but not using GC-MS. Furthermore, the detection of metabolites, which may be used to confirm an intake of the parent compound 4-HO-MET, was only successful using LC-HRMS/MS most probably due to its increased sensitivity compared to LC-ITMSn. A total of four metabolites were detected in blood including N-demethyl-, oxo-, and hydroxy-4-HO-MET, as well as the N-oxide. Finally, LC-HRMS/MS analysis revealed a plasma concentration of 193 ng/mL for 4-HO-MET using the standard addition method. The presented data may help clinical and forensic toxicologists with the interpretation of future cases involving synthetic tryptamines, especially if only blood samples are available.

Ultrahigh-performance liquid chromatography (UHPLC) coupled with triple quadrupole tandem mass spectrometry (MS/MS) is one of the most powerful tools for the multiclass, multiresidue analysis of veterinary drugs, pesticides, mycotoxins, and other chemical contaminants in foods and other sample types. Until approximately 2010, commercial MS/MS instruments using multiple reaction monitoring (MRM) were generally limited to minimum dwell (and inter-dwell) times of 10 ms per ion transition. To achieve the needed accuracy and detection limits for hundreds of targeted analytes, older UHPLC-MS/MS methods typically acquired only two ion transitions per analyte (yielding only one ion ratio for qualitative identification purposes), which is still the norm despite technological advancements. Newer instruments permit as little as 1 ms (inter-)dwell times to afford monitoring of more MRMs/analyte with minimal sacrifices in accuracy and sensitivity. In this study, quantification and identification were assessed in the validation of 169 veterinary drugs in liquid and powdered eggs. Quantitatively, an \"extract-and-inject\" sample preparation method yielded acceptable 70-120% recoveries and < 25% RSD for 139-141 (82-83%) of the 169 diverse drug analytes spiked into powdered and liquid eggs, respectively, at three levels of regulatory interest. Qualitatively, rates of false positives and negatives were compared when applying three different regulatory identification criteria in which two or three MRMs/drug were used in each case. Independent of the identification criteria, rates of false positives remained <10% for 95-99% of the drugs whether 2 or 3 ions were monitored, but the percent of drugs with >10% false negatives decreased from 25-45 to 10-12% when using 2 vs. 3 MRMs/analyte, respectively. Use of a concentration threshold at 10% of the regulatory level as an identification criterion was also very useful to reduce rates of false positives independent of ion ratios. Based on these results, monitoring >2 ion transitions per analyte is advised when using MS/MS for analysis, independent of SANTE/12682/2019, FDA/USDA, or 2002/657/EC identification criteria. (Quant)identification results using all three criteria were similar, but the SANTE criteria were advantageous in their greater simplicity and practical ease of use.