Synchrotron infrared nanospectroscopy in fourth-generation storage rings.

Fourth-generation synchrotron storage rings represent a significant milestone in synchrotron technology, offering outstandingly bright and tightly focused X-ray beams for a wide range of scientific applications. However, due to their inherently tight magnetic lattices, these storage rings have posed critical challenges for accessing lower-energy radiation, such as infrared (IR) and THz. Here the first-ever IR beamline to be installed and to operate at a fourth-generation synchrotron storage ring is introduced. This work encompasses several notable advancements, including a thorough examination of the new IR source at Sirius, a detailed description of the radiation extraction scheme, and the successful validation of our optical concept through both measurements and simulations. This optimal optical setup has enabled us to achieve an exceptionally wide frequency range for our nanospectroscopy experiments. Through the utilization of synchrotron IR nanospectroscopy on biological and hard matter samples, the practicality and effectiveness of this beamline has been successfully demonstrated. The advantages of fourth-generation synchrotron IR sources, which can now operate with unparalleled stability as a result of the stringent requirements for producing low-emittance X-rays, are emphasized.

How Wastewater Reflects Human Metabolism─Suspect Screening of Pharmaceutical Metabolites in Wastewater Influent.

Pharmaceuticals and their human metabolites are contaminants of emerging concern in the aquatic environment. Most monitoring studies focus on a limited set of parent compounds and even fewer metabolites. However, more than 50% of the most consumed pharmaceuticals are excreted in higher amounts as metabolites than as parents, as confirmed by a literature analysis within this study. Hence, we applied a wide-scope suspect screening approach to identify human pharmaceutical metabolites in wastewater influent from three Swiss treatment plants. Based on consumption amounts and human metabolism data, a suspect list comprising 268 parent compounds and over 1500 metabolites was compiled. Online solid phase extraction combined with liquid chromatography coupled to high-resolution tandem mass spectrometry was used to analyze the samples. Data processing, annotation, and structure elucidation were achieved with various tools, including molecular networking as well as SIRIUS/CSI:FingerID and MetFrag for MS2 spectra rationalization. We confirmed 37 metabolites with reference standards and 16 by human liver S9 incubation experiments. More than 25 metabolites were detected for the first time in influent wastewater. Semiquantification with MS2Quant showed that metabolite to parent concentration ratios were generally lower compared to literature expectations, probably due to further metabolite transformation in the sewer system or limitations in the metabolite detection. Nonetheless, metabolites pose a large fraction to the total pharmaceutical contribution in wastewater, highlighting the need for metabolite inclusion in chemical risk assessment.

A comparison of Scansys and Sirius tomography in healthy eyes.

PURPOSE: To assess the level of agreement and evaluate the reliability of measurements between two Scheimpflug imaging modalities, Scansys (MediWorks, China) and Sirius (CSO, Italy), in quantifying the anterior segment parameters in healthy eyes. METHODS: In a cross-sectional study, the right eyes of 38 healthy participants without any ocular or systemic diseases were examined. A range of anterior segment parameters including anterior and posterior flat and steep keratometry, central corneal thickness (CCT), thinnest corneal thickness (TCT), anterior chamber depth (ACD), anterior chamber angle (ACA), corneal volume, anterior chamber volume, and horizontal white to white diameter, derived from the sagittal curvature maps were measured. To evaluate the reliability of the measurements, intraclass correlation coefficient (ICC) and correlation coefficient were measured. Additionally, Bland-Altman plots were employed to examine the agreement in mean (bias line) and 95% limits of agreement between the two devices. RESULTS: The mean age was 31.5 ± 6.9 (range: 19-47) years. The ICC indicated that the majority of anterior segment parameters had an excellent or good level of reliability, surpassing the threshold of 0.9. Nevertheless, CCT and ACA exhibited a moderate level of reliability, with ICC values of 0.794 and 0.728, respectively. The correlation analysis showed a strong correlation for all the variables tested. The Bland-Altman plots revealed that the bias line was near zero and the 95% limits of agreement were narrow for most variables, except for the anterior flat and steep keratometry, which were found to range from - 0.57 to 0.84 D and - 0.68 to 0.87 D, respectively. CONCLUSION: Scansys and Sirius devices can be effectively used interchangeably for the evaluation of most anterior segment parameters; however, for anterior corneal curvatures, CCT and ACA, their alternative use is not recommended.

Efficient Decolorization of the Poly-Azo Dye Sirius Grey by Coriolopsis gallica Laccase-Mediator System: Process Optimization and Toxicity Assessment.

The textile industry produces high volumes of colored effluents that require multiple treatments to remove non-adsorbed dyes, which could be recalcitrant due to their complex chemical structure. Most of the studies have dealt with the biodegradation of mono or diazo dyes but rarely with poly-azo dyes. Therefore, the aim of this paper was to study the biodegradation of a four azo-bond dye (Sirius grey) and to optimize its decolorization conditions. Laccase-containing cell-free supernatant from the culture of a newly isolated fungal strain, Coriolopsis gallica strain BS9 was used in the presence of 1-hydroxybenzotriazol (HBT) to optimize the dye decolorization conditions. A Box-Benken design with four factors, namely pH, enzyme concentration, HBT concentration, and dye concentration, was performed to determine optimal conditions for the decolorization of Sirius grey. The optimal conditions were pH 5, 1 U/mL of laccase, 1 mM of HBT, and 50 mg/L of initial dye concentration, ensuring a decolorization yield and rate of 87.56% and 2.95%/min, respectively. The decolorized dye solution showed a decrease in its phytotoxicity (Germination index GI = 80%) compared to the non-treated solution (GI = 29%). This study suggests that the laccase-mediator system could be a promising alternative for dye removal from textile wastewater.

Comparison of keratometric values and anterior segment parameters measured using Scheimpflug Sirius topography and Lenstar biometry.

PURPOSE: This study aimed to evaluate the consistency of preoperative keratometric values, anterior segment, and intraocular lens (IOL) power measurements in patients with cataract and no comorbidities using the Sirius topography device (CSO, Italy) and Lenstar LS 900 (Haag-Streit AG, Köeniz, Switzerland). METHODS: Patients with grade 2 and 3 cataracts who applied to Ophthalmology Clinic of Diskapi Yildirim Beyazit Education and Research Hospital, University of Health Sciences and planned for cataract surgery were included the study. Forty eyes with cataract from 40 patients were taken in the study. All patients underwent preoperative assessment using a combined Scheimpflug-Placido disc-based tomography device (Sirius) and Lenstar before cataract surgery. Keratometric measurements, such as flat keratometry (K1), steep keratometry (K2), and maximum keratometry (Kmax), and anterior segment parameters, white-to-white (WTW) distance, IOL power, astigmatism (AST), anterior chamber depth (ACD), aqueous depth (AD), and central cornea thickness (CCT), were recorded. RESULTS: There were significant differences between K1Lenstar and K1Sirius, K2Lenstar and K2Sirius, KmaxLenstar and KmaxSirius, WTWLenstar and WTWSirius, and IOL powerLenstar versus IOL powerSirius. However, there were insignificant differences between ASTLenstar and ASTSirius, ACDLenstar versus ACDSirius, ADLenstar and ADSirius, and CCTLenstar and CCTSirius variables. Furthermore, it was found that Sirius measured significantly higher than Lenstar, especially in terms of IOL power. CONCLUSION: Significant differences were observed between Lenstar and Sirius in terms of keratometric values, WTW distance, and IOL power. The IOL power value measured with Sirius was found to be higher than the IOL power value measured with Lenstar.

Visual interstitial fibrosis assessment as continuous variable in protocol renal transplant biopsies.

AIMS: In current renal transplant pathology practice, interstitial fibrosis is visually assessed in categories according to the Banff classification. As this has a moderate reproducibility, which is little ameliorated by morphometric analysis, we investigated whether visual renal fibrosis assessment is feasible on a continuous scale, i.e. as a percentage of affected area of the cortex. METHODS AND RESULTS: Protocol renal biopsies taken at transplantation (n = 125), three (n = 73) and 12 months (n = 88) after transplantation were visually scored in categories (Banff) and percentages for interstitial fibrosis (ci). Interobserver variation (ICC and weighted κ) was assessed, and morphometric analysis on Sirius red-stained sections was performed. Correlations between the different methods and their association with donor age and eGFR 1 and 5 years post-transplant were analysed using Pearson's or Spearman's rho. Interobserver agreement was equivalent for Banff and %ci (κ = 0.713 versus ICC = 0.792), and for Banff IF/TA and %IF/TA (κ = 0.615 versus ICC = 0.743). Both Banff and %ci were associated with Sirius red morphometry in 3 and 12 months. With all three methods, a significant correlation was found between donor age and fibrosis in the implantation biopsy and between fibrosis in the 12 months' biopsy and eGFR at 1 and 5 years (eGFR at 1 year: Sirius red ρ = 0.487, %ci ρ = 0.393, Banff ρ = 0.413, all P < 0.01, eGFR at 5 years: Sirius red ρ = 0.392, %ci ρ = 0.333, Banff ρ = 0.435, all P < 0.01). CONCLUSION: Interstitial fibrosis assessment on a continuous scale can be used next to scoring in categories according to the Banff classification in protocol renal transplant biopsies.

A side-by-side comparison of the new VITEK MS PRIME and the MALDI Biotyper sirius in the clinical microbiology laboratory.

PURPOSE: This study aims to evaluate the performance of two latest generation matrix-assisted laser desorption ionization-time of flight mass spectrometry (MALDI-TOF MS) systems in routine laboratory settings, focusing on turnaround time (TAT), time to results (TTR), hands-on time, and identification rate. METHODS: We conducted a time and motion study on three workflow scenarios to simulate different laboratory settings. Overall, 618 bacterial isolates from a tertiary hospital's laboratory were processed using the VITEK MS PRIME (bioMérieux) and the MALDI Biotyper sirius (Bruker Daltonics) and their corresponding databases VITEK IVD Database 3.2 and MBT reference library 12. RESULTS: The target preparation process showed no significant difference in TAT, but the Biotyper workflow had a shorter hands-on time by 3 to 6 min. In the measurement process, TTR was three to five times shorter for the Biotyper sirius while hands-on time was significantly shorter for VITEK MS PRIME (approximately 1.5 min per target). The identification rate without retesting was 97.9% for VITEK MS PRIME and 98.9% for Biotyper sirius. Both systems achieved 100% agreement at genus and 96.2% at species level. CONCLUSION: Both systems exhibited excellent identification rates for routine bacterial isolates. Due to its high speed, the Biotyper sirius is suited for laboratories with high sample throughput and a workflow designed for processing larger batches. The VITEK MS PRIME, with its "load and go" system accommodating up to 16 targets, reduces hands-on time, making it a reasonable choice for laboratories with fewer identifications overall but a higher number of targets and a workflow designed for parallel processing on different workstations.

Machine Learning-Based Hazard-Driven Prioritization of Features in Nontarget Screening of Environmental High-Resolution Mass Spectrometry Data.

Nontarget high-resolution mass spectrometry screening (NTS HRMS/MS) can detect thousands of organic substances in environmental samples. However, new strategies are needed to focus time-intensive identification efforts on features with the highest potential to cause adverse effects instead of the most abundant ones. To address this challenge, we developed MLinvitroTox, a machine learning framework that uses molecular fingerprints derived from fragmentation spectra (MS2) for a rapid classification of thousands of unidentified HRMS/MS features as toxic/nontoxic based on nearly 400 target-specific and over 100 cytotoxic endpoints from ToxCast/Tox21. Model development results demonstrated that using customized molecular fingerprints and models, over a quarter of toxic endpoints and the majority of the associated mechanistic targets could be accurately predicted with sensitivities exceeding 0.95. Notably, SIRIUS molecular fingerprints and xboost (Extreme Gradient Boosting) models with SMOTE (Synthetic Minority Oversampling Technique) for handling data imbalance were a universally successful and robust modeling configuration. Validation of MLinvitroTox on MassBank spectra showed that toxicity could be predicted from molecular fingerprints derived from MS2 with an average balanced accuracy of 0.75. By applying MLinvitroTox to environmental HRMS/MS data, we confirmed the experimental results obtained with target analysis and narrowed the analytical focus from tens of thousands of detected signals to 783 features linked to potential toxicity, including 109 spectral matches and 30 compounds with confirmed toxic activity.

Corneal higher order aberrations by Sirius topography and their relation to different refractive errors.

PURPOSE: To compare the root mean square (RMS) of anterior corneal higher-order aberrations (HOAs) in ametropic and emmetropic eyes. METHODS: This retrospective observational study was conducted at the Department of Ophthalmology, Tishreen University Hospital, Latakia, Syria. Study eyes were divided into four groups based on refractive error: mild-to-moderate myopia, hypermetropia, myopic astigmatism, and emmetropic eyes as controls. The following anterior corneal HOAs were evaluated using the Scheimpflug-Placido Sirius (CSO, Italy) tomographer over 6 mm pupil: Root mean square (RMS) total corneal HOAs, RMS trefoil, RMS coma and RMS spherical aberrations. RESULTS: RMS values of total HOAs, trefoil and coma showed statistically significant differences in all four groups (P < 0.05, all). HOAs were noted to be lowest in the control group (0.18 ± 0.09, 011 ± 0.08 and 0.09 ± 0.08 µm, respectively) and highest in the myopic astigmatism group (0.31 ± 0.16, 0.15 ± 0.12, 0.17 ± 0.14 µm, respectively). RMS spherical aberration was lowest in the astigmatism group (0.00 ± 0.16 µm) with a statistically significant difference from that in the control group (0.05 ± 0.07 µm, P = 0.049). CONCLUSION: The mean RMS values of total HOAs, trefoil and coma were highest in the astigmatism group and lowest in the control group. However, spherical aberration was minimal in the astigmatism group. A better understanding and targeted treatment of higher-order aberrations in ametropic human eyes, and in particular eyes with astigmatism, may enhance visual quality and performance in the treatment of refractive errors. Recognising atypical HOAs may also assist in the early detection of pathological conditions such as keratoconus.

Optimization of Sirius Red-Based Microplate Assay to Investigate Collagen Production In Vitro.

Tissue fibrosis is characterized by chronic fibroblast activation and consequently excessive accumulation of collagen-rich extracellular matrix. In vitro microplate-based assays are essential to investigate the underlying mechanism and the effect of antifibrotic drugs. In this study, in the absence of a gold-standard method, we optimized a simple, cost-effective, Sirius Red-based colorimetric measurement to determine the collagen production of fibroblasts grown on 96-well tissue culture plates. Based on our findings, the use of a serum-free medium is recommended to avoid aspecific signals, while ascorbate supplementation increases the collagen production of fibroblasts. The cell-associated collagens can be quantified by Sirius Red staining in acidic conditions followed by alkaline elution. Immature collagens can be precipitated from the culture medium by acidic Sirius Red solution, and after subsequent centrifugation and washing steps, their amount can be also measured. Increased attention has been paid to optimizing the assay procedure, including incubation time, temperature, and solution concentrations. The resulting assay shows high linearity and sensitivity and could serve as a useful tool in fibrosis-related basic research as well as in preclinical drug screening.

Annotation and Identification of Phytochemicals from Eleusine indica Using High-Performance Liquid Chromatography Tandem Mass Spectrometry: Databases-Driven Approach.

Eleusine indica (L.) Gaertn is a perennial herb belonging to the Poaceae family. As the only species of Eleusine found abundantly in Malaysia, it is locally known as "rumput sambau" and has been traditionally used to treat various ailments including pain relief from vaginal bleeding, hastening the placenta delivery after childbirth, asthma, hemorrhoids, urinary infection, fever, and as a tonic for flu-related symptoms. A diverse array of biological activities have been reported for the plant, such as antimicrobial, cytotoxic, anticonvulsant, anti-inflammatory, analgesic, antipyretic, and hepatoprotective action. Despite many reports on its traditional uses and biological activities, limited chemical databases are available for the plant. Thus, the aims of this study were to annotate and identify the phytochemical constituents in the methanolic extract of E. indica through tandem LCMS-based analysis techniques using MZmine, GNPS, Compound Discoverer, and SIRIUS platforms. This technique managed to identify a total of 65 phytochemicals in the extract, comprising primary and secondary metabolites, and was verified by the isolation of one of the identified phytochemicals. The structural elucidation mainly using 1D and 2D NMR as well as comparison with values in the literature confirms the isolated phytochemical to be a 3-OH anomer of loliolide, a benzofuran-type of compound, which consequently increases the level of confidence in the applied technique. The research describes a useful method for the fast and simultaneous identification of phytochemicals in E. indica, contributing to the study of the chemical properties of the genus and family.

Angle Kappa agreement between Scheimpflug tomography, combined placido Scheimpflug and combined slit scanning placido systems.

PURPOSE: To compare the measured or calculated angle Kappa using Oculus pentacam HR, Sirius and Orbscan III devices. PATIENTS AND METHODS: A prospective randomized cohort study, conducted on 47 eyes of 47 healthy orthotropic individuals, with an age range of 18-50 years and a corrected Snellen's distance visual acuity (CDVA) of 0.8 decimal or better. Angle Kappa is assessed directly using Orbscan® III software version 1.8.165.1. (Bausch and Lomb Rochester, New York, United States), while Pentacam® HR 1.21r.65 (Oculus Optikgeräte GmbH, Wetzlar, Germany) and Sirius device (CSO, version 3.2.1.60, Costruzione Strumenti Oftalmici, Florence, Italy) were used to calculate angle kappa indirectly. RESULTS: Least mean difference of estimated angle Kappa was between Orbscan and Pentacam devices (- 0.18° ± 1.8), and it was statistically insignificant (p value = 0.1294). Differences between both Orbscan and Sirius, and Pentacam and Sirius were statistically significant (p value = 0.0004 and < 0.0001 consecutively). Bland Altman analysis showed a 95% confidence interval between Orbscan III and Pentacam of - 3.76 to 3.4 and between Orbscan III and Sirius of - 3.79 to 2.26. CONCLUSION: Pentacam parameters can be used as a reliable method to calculate angle kappa indirectly, without usage of any additional measurements from other machine. Sirius device parameters could also be used, but with less accurate results. A simple modification to those devices' software to calculate it, and incorporate it in the printout is possible, and highly recommended.

Distribution of angle lambda and pupil offset as measured by combined Placido Scheimpflug Topography.

BACKGROUND: Angle lambda is the angle between the pupillary axis and the line of sight. It is important for accurate centration during anterior segment surgery. The purpose of this study is to identify the distribution of angle lambda and pupil center offset as measured by a combined placido disc Scheimpflug topography system. METHODS: A prospective non-randomized study was performed on 2178 eyes in Eye World Hospital, Giza, Egypt. Sirius device (CSO, Costruzione Strumenti Oftalmici, Florence, Italy, version 3.2.1.60) was used to measure average keratometry (K), anterior chamber depth (ACD), central corneal thickness (CCT), horizontal visible iris diameter (HVID), pupil radius (PR), pupil center intercept x-component (PCI-x), and pupil center intercept y-component (PCI-y). Axial length (AL) was measured by immersion A-scan Eyecube Ultrasonography device (Ellex, Adelaide, South Australia, Australia). Angle lambda was calculated by a trigonometrical equation. Pearson correlation was used to analyze the correlation between angle lambda and age and refraction. RESULTS: Average angle lambda in all eyes was 3.32° ± 1.99. Mean angle lambda was significantly smallest in myopia and largest in hyperopia. Age correlation to angle lambda was insignificant. Average PCI-x and PCI-y in all eyes was - 0.047 mm and + 0.091 mm, respectively. CONCLUSIONS: Angle λ is significantly larger in hyperopia than myopia, and the effect of age is insignificant. Pupil center offset was horizontally greater in hyperopia than in myopia. We therefore encourage the preoperative assessment of angle λ to avoid decentered ablation, especially when treating hyperopia.

Impurity identification in thiamethoxam by high resolution mass spectrometry and computer assisted elucidation.

Thiamethoxam (TMX) is a widely used neonicotinoid insecticide in pest control. Identification of structurally related impurities is very important during certified reference material development and pesticide registration, thus it needs to be carefully characterized. In this study, a combined strategy with liquid chromatography-high resolution mass spectrometry and computer assisted elucidation (SIRIUS) has been developed for the impurity elucidation in TMX material. MS and MS/MS spectra were used to score the impurity candidates by isotope score and fragment tree in SIRIUS. TMX, the main component, worked as an anchor for formula identification and structure elucidation of impurity. With this strategy, four impurities were identified, including two byproducts (TMX-OCH3 and TMX-Cl) and two metabolites (clothianidin and TMX-urea). Their fragmentation pathways were concluded, and mechanism of impurity formation was also proposed. This result showed successful application of combining human intelligence with machine learning in impurity identification from chemicals.

Corneal higher-order aberration changes after accelerated cross-linking for keratoconus.

AIM: To evaluate changes in corneal higher-order aberrations (HOAs) following epithelium-off accelerated corneal cross-linking (A-CXL) and to explore the impact on visual acuity. METHODS: In this retrospective case series, 32 eyes of 24 patients with keratoconus (KC) underwent A-CXL. Treatment was delivered at 10 mW/cm2 for 9 min with a total dose of 5.4 J/cm2. The following anterior corneal HOAs: total corneal HOAs, trefoil, secondary trefoil, coma, secondary coma, secondary astigmatism and spherical aberrations were analysed using the Scheimpflug-Placido Sirius (CSO, Italy) corneal topographer at baseline and 12 months following treatment. Multivariate analysis was used to evaluate the independent effect of HOA subtypes on changes in uncorrected distance visual acuity (UDVA) and corrected distance visual acuity (CDVA). RESULTS: At one year post CXL, UDVA and CDVA were significantly improved, -0.13 ± 0.19 LogMAR (P = 0.0005) and -0.08 ± .0.11 LogMAR (P = 0.0003), respectively. The mean preoperative trefoil, secondary trefoil, secondary coma and secondary astigmatism were 0.95 ± 0.46; µm, 0.20 ± 0.11; µm, 0.29 ± 0.19; µm and 0.42 ± 0.17 µm, respectively. At one year, the mean values decreased significantly to 0.77 ± 0.47 µm, 0.15 ± 0.11 µm, 0.25 ± 0.18 µm and 0.34 ± 0.18 µm, respectively (P < 0.05, for all). No independent relationship between any HOA changes and change in UDVA was observed. A reduction in secondary coma aberration was associated with a change in CDVA (95% CI 0.01-1.34, P = 0.048; ß = 0.67). CONCLUSION: A 9-min protocol of Accelerated corneal cross-linking is an effective treatment in improving corneal HOAs at 12 months follow up, in eyes with progressive keratoconus at one year follow-up. A change in secondary coma had a statistically significant and independent effect on CDVA.

Evaluation of corneal topography, pachymetry and higher order aberrations for detecting subclinical keratoconus.

PURPOSE: To compare corneal topography, pachymetry and higher order aberrations in keratoconic and normal eyes; to investigate their association in keratoconic eyes; and to determine their diagnostic ability for detecting subclinical keratoconus in a Nepalese population. METHODS: Ninety-six eyes of 48 keratoconus patients and 50 normal eyes of 50 control subjects were included in this study. The eyes of keratoconus patients were classified into four different study groups: subclinical, stage 1, stage 2 and advanced stage keratoconus. In each eye, corneal topography, pachymetry and corneal aberrometry indices were measured using a Sirius corneal tomographer. The study parameters of keratoconic eyes were compared with normal eyes, and the possible association of corneal aberrometry with topography and pachymetry indices was investigated. The area under curve (AUC) of receiver operating characteristic (ROC) curves along with optimal cutoff values with best sensitivity and specificity were also determined for each index to detect subclinical keratoconus. RESULTS: All the indices except average keratometry measurements (Kavg and mmavg ) and spherical aberration (SA) were found to be significantly different in subclinical keratoconus compared to the control group (p < 0.05). In keratoconic eyes, all corneal aberrations were significantly correlated with the topography and pachymetry indices (range of ρ: -0.25 to 0.96; all p < 0.05) except for trefoil and minimum corneal thickness (Thkmin ). All the indices except Kavg , mmavg and SA showed excellent diagnostic ability (AUC > 0.90) in detecting subclinical keratoconus. The cutoff values proposed for the asymmetry index of the corneal back surface (SIb ), Strehl ratio of point spread function (PSF), coma and Baiocchi-Calossi-Versaci index of corneal back surface (BCVb ) each showed excellent sensitivity (100%) and specificity (≥97%). CONCLUSIONS: Corneal higher order aberrations were found to be significantly elevated in subclinical keratoconus compared to healthy controls. SIb , PSF, coma and BCVb were identified as the most powerful Sirius indices for the detection of subclinical keratoconus.

Impurity Profiling of Dinotefuran by High Resolution Mass Spectrometry and SIRIUS Tool.

Dinotefuran (DNT) is a neonicotinoid insecticide widely used in pest control. Identification of structurally related impurities is indispensable during material purification and pesticide registration and certified reference material development, and therefore needs to be carefully characterized. In this study, a combined strategy with liquid chromatography high-resolution mass spectrometry and SIRIUS has been developed to elucidate impurities from DNT material. MS and MS/MS spectra were used to score the impurity candidates by isotope score and fragment tree in the computer assisted tool, SIRIUS. DNT, the main component, worked as an anchor for formula identification and impurity structure elucidation. With this strategy, two by-product impurities and one stereoisomer were identified. Their fragmentation pathways were concluded, and the mechanism for impurity formation was also proposed. This result showed a successful application for combined human intelligence and machine learning, in the identification of pesticide impurities.

Chemical Composition of Leaves, Stem, and Roots of Peperomia pellucida (L.) Kunth.

Peperomia pellucida is a species known in the Amazon as "erva-de-jabuti" that has been used in several therapeutic applications based on folk medicine. Herein, we describe the classes, subclasses, and the main compounds of the leaves, stems, and roots from P. pellucida by ultra-high performance liquid chromatography coupled to high-resolution mass spectrometry associated with molecular networks, mirror plot on the GNPS library, and machine learning. These data show compounds that were annotated for the first time in the Peperomia genus, such as 2',4',5'-trihydroxybutyrophenonevelutin, dehydroretrofractamide C, and retrofractamide B.

The possible causes for tomography suspect Keratoconus in a Chinese cohort.

BACKGROUND: To explore the possible causes of tomography suspect keratoconus (TSK) marked by Tomography in screening keratoconus in a Chinese cohort, and the reasonable range of corneal horizontal diameter and thickness for decreasing the proportion of TSK. METHODS: Nested case-control study from a single center prospective cohort. All subjects were selected from the Peking University Third Hospital Ectasia Cornea Disease Cohort Project database, which included myopic patients seeking corneal refractive surgical corrections since 2013. Demographic information, basic eye examination, and auxiliary equipment examination including refraction, IOL-master, Pentacam, Sirius, and Topolyzer were recorded. In this study, all cases were classified into two groups: TSK group and normal control (NC) group, and all of them were followed up at least 2 years. The former is consisted of those whose screening examinations of tomography are abnormal, the latter is those whose screening examinations are normal. All of them have already been followed up at least 2 years without abnormalities after excimer laser corneal refractive surgeries. Unpaired t tests and Chi-square tests were used to compare the differences of indices from the tomography between the two groups. RESULTS: Of 183 TSK eyes (109 patients) and 160 NC eyes (83 patients), the mean age is 28.0 and 26.3 years old respectively. The corneal horizontal diameter is 11.5-11.8 mm in TSK group and 11.8-12.0 mm in NC group. The central corneal thickness is nearly 520 µm in the former and 550 µm in the latter. For Sirius, the TSK ratio of indices of SIf and SIb is 41.5 and 39.9% respectively in TSK group. For Pentacam, the TSK ratio of index IHD is 59.0% and "final D" is 72.7%. CONCLUSIONS: Corneal horizontal diameter and central corneal thickness have great influences on the results of corneal tomography in detecting the suspect keratoconus.

Level-wise differences in in vivo lateral bending moment are associated with microstructural alterations in bovine caudal intervertebral discs.

Despite its common use as a laboratory model, little is known about the in vivo forces and moments applied to the bovine caudal intervertebral disc. Such aspects are crucial, as intervertebral disc tissue is known to remodel in response to repeated loading. We hypothesized that the magnitude of loading from muscle contraction during a typical lateral bending motion varies between caudal levels and is accompanied by variations in tissue microstructure. This hypothesis was tested by estimating level-wise forces and bending moments using two independent approaches: a dynamic analytical model of the motion and analysis of muscle cross-sections obtained via computed tomography. Microstructure was assessed by measuring the collagen fiber crimp period in the annulus fibrosus, and composition was assessed via quantitative histology. Both the analytical model and muscle cross-sections indicated peak bending moments of over 3 N m and peak compressive force of over 125 N at the c1c2 level, decreasing distally. There was a significant downward trend from proximal to distal in the outer annulus fibrosus collagen crimp period in the anterior and posterior regions only, suggesting remodeling in response to the highest lateral bending moments. There were no observed trends in composition. Our results suggest that although the proximal discs in the bovine tail are subjected to forces and moments from muscle contraction that are comparable (relative to disc size) to those acting on human lumbar discs, the distal discs are not. The resulting pattern of microstructural alterations suggests that level-wise differences should be considered when using bovine discs as a research model.