Improving compound identification results by automatically recognizing in-source fragment ions in HRMS with AntDAS: A study on accurate pesticide screening in complex food samples.

Ultrahigh-performance liquid chromatography combined with high-resolution mass spectrometry has been extensively used for compound identification in an untargeted manner. However, current methods still cannot accurately screen and identify compounds in the presence of in-source fragment ions. Here, we proposed an in-source fragment ion-based strategy to precisely recognize compounds.

Clinical efficacy and mechanism of the combination of autologous platelet-rich gel and recombinant human acidic fibroblast growth factor in the management of refractory diabetic foot.

Objective: This study aims to explore the influence of combining autologous platelet-rich gel (APG) with continuous vacuum-sealed drainage (CVSD) and the exogenous recombinant human acidic fibroblast growth factor (rh-aFGF) on the healing processes of diabetic foot ulcers (DFU). The primary objective is to elucidate the complex molecular mechanisms associated with DFU, providing innovative perspectives for its treatment.

Methods: Ninety patients diagnosed with DFU were randomly allocated into three distinct groups.

AntDAS-GCMS: A New Comprehensive Data Analysis Platform for GC-MS-Based Untargeted Metabolomics with the Advantage of Addressing the Time Shift Problem.

Over the years, a number of state-of-the-art data analysis tools have been developed to provide a comprehensive analysis of data collected from gas chromatography-mass spectrometry (GC-MS). Unfortunately, the time shift problem remains unsolved in these tools. Here, we developed a novel comprehensive data analysis strategy for GC-MS-based untargeted metabolomics (AntDAS-GCMS) to perform total ion chromatogram peak detection, peak resolution, time shift correction, component registration, statistical analysis, and compound identification.

Prognostic scores in primary biliary cholangitis patients with advanced disease.

Background: Due to the chronic progressive disease characteristics of primary biliary cholangitis (PBC), patients with advanced PBC should not be ignored. Most prognostic score studies have focused on early stage PBC.

Aim: To compare the prognostic value of various risk scores in advanced PBC to help PBC patients obtain more monitoring and assessment.

Copper-Mediated and Palladium-Catalyzed Cross-Coupling of Indoles and -Methylpyridinium Salts: A Practical Way to Prepare 3-(Pyridin-2-yl)indoles.

Herein, a Pd/Cu bimetallic-catalyzed direct C-H heteroarylation of pyridines via the traceless protecting group strategy is described. A series of -methyl-activated pyridines and 1-methylindoles are coupled with high regioselectivity to produce the corresponding 3-(pyridin-2-yl)indoles in moderate to good yields, wherein related electron-rich heterocycles (e.g.

Inflammation markers and the risk of hypertension in people living with HIV.

Background: The incidence of hypertension is high in people living with HIV (PLWH). High-sensitivity C-reactive protein (hsCRP), systemic inflammation response index (SIRI), and neutrophil-to-monocyte ratio (NMR) are considered economic and convenient parameters that reflect the levels of inflammation in patients. Our aim was to explore whether indirect inflammation markers are associated with hypertension in PLWH.

AntDAS-DDA: A New Platform for Data-Dependent Acquisition Mode-Based Untargeted Metabolomic Profiling Analysis with Advantage of Recognizing Insource Fragment Ions to Improve Compound Identification.

Data-dependent acquisition (DDA) mode in ultra-high-performance liquid chromatography-high-resolution mass spectrometry (UHPLC-HRMS) can provide massive amounts of MS and MS/MS information of compounds in untargeted metabolomics and can thus facilitate compound identification greatly. In this work, we developed a new platform called AntDAS-DDA for the automatic processing of UHPLC-HRMS data sets acquired under the DDA mode. Several algorithms, including extracted ion chromatogram extraction, feature extraction, MS/MS spectrum construction, fragment ion identification, and MS spectrum construction, were developed within the platform.

Matrix-assisted laser desorption/ionization time-of-flight mass spectrometry combined with chemometrics to identify the origin of Chinese medicinal materials.

Geographical origin and authenticity are two core factors to promote the development of traditional Chinese medicine (TCM) herbs perception in terms of quality and price. Therefore, they are important to both sellers and consumers. Herein, we propose an efficient, accurate method for discrimination of genuine and non-authentic producing areas of TCM by matrix-assisted laser desorption/ionization time-of-flight mass spectrometry (MALDI-TOF MS).

[Research progress on common pesticide residues in Chinese medicinal materials].

Chinese medicinal materials are the precious resources of China and favored by patients at home and abroad because of their natural sources and curative effects. Pesticides are often used to prevent and control diseases and insect pests and regulate the growth of Chinese medicinal plants, so as to improve the yield and quality of Chinese medicinal materials. Most of the pesticides can play a role in pest control through systemic action, stomach toxicity, contact, fumigation and other ways, especially the systemic pesticides can kill hidden pests by entering the Chinese medicinal plants.

Analysis of active compounds and geographical origin discrimination of Atractylodes macrocephala Koidz. by using high performance liquid chromatography-diode array detection fingerprints combined with chemometrics.

In this work, a simple and effective strategy for the determination of 12 active compounds of Atractylodes macrocephala Koidz. (AM) was proposed by using high performance liquid chromatography-diode array detection (HPLC-DAD) combined with alternating trilinear decomposition (ATLD) algorithm. Utilizing the "second-order advantage", three common problems in HPLC could be resolved, namely baseline drifts, peak overlaps, and unknown interferences.

Pb Responsive Cu-In-Zn-S Quantum Dots With Low Cytotoxicity.

Water-soluble Cu-In-Zn-S quantum dots (CIZS QDs) with orange fluorescence have been synthesized with a glutathione (GSH) as stabilizer via facile a one-step hydrothermal method. The optimal reaction conditions of CIZS QDs including temperature, time, pH, and the molar ratios of precursors were studied. TEM results indicate that the aqueous-dispersible CIZS QDs are quasi-spherical, and the average diameters are 3.

Health-related quality of life questionnaires used in primary biliary cholangitis: a systematic review.

Objective: The purpose of this systematic review was to assess the suitability of health-related quality of life (HRQOL) questionnaires in patients with primary biliary cholangitis.

Methods: Relevant studies were compiled from a search of five electronic databases. The properties under investigation included the validity of the translated questionnaires, floor and ceiling effects, internal consistency and test-retest reliability.

A new platform for untargeted UHPLC-HRMS data analysis to address the time-shift problem.

Substantial deviations in retention times among samples pose a great challenge for the accurate screening and identifying of metabolites by ultrahigh-performance liquid chromatography high-resolution mass spectrometry (UHPLC-HRMS). In this study, a coarse-to-refined time-shift correction methodology was proposed to efficiently address this problem. Metabolites producing multiple fragment ions were automatically selected as landmarks to generate pseudo-mass spectra for a coarse time-shift correction.

Electrochemical Cross-Dehydrogenative Aromatization Protocol for the Synthesis of Aromatic Amines.

The introduction of amines onto aromatics without metal catalysts and chemical oxidants is synthetically challenging. Herein, we report the first example of an electrochemical cross-dehydrogenative aromatization (ECDA) reaction of saturated cyclohexanones and amines to construct anilines without additional metal catalysts and chemical oxidants. This reaction exhibits a broad scope of cyclohexanones including heterocyclic ketones, affording a variety of aromatic amines with various functionalities, and shows great potential in the synthesis of biologically active compounds.

Geographical origin traceability of traditional Chinese medicine Atractylodes macrocephala Koidz. by using multi-way fluorescence fingerprint and chemometric methods.

Atractylodes macrocephala Koidz. (AM) is an important plant of traditional Chinese medicine (TCM), and its status can be comparable with ginseng in China. The efficacy and quality of AM are closely related to the place of origin.

A chemometric strategy for accurately identifying illegal additive compounds in health foods by using ultra-high-performance liquid chromatography coupled to high resolution mass spectrometry.

The accurate identification of unknown illegal additive compounds in complex health foods continues to be a challenging task in routine analysis, because massive false positive results can be screened with ultra-high-performance liquid chromatography coupled to high-resolution mass spectrometry-based untargeted techniques and must be manually filtered out. To address this problem, we developed a chemometric-based strategy, in which data analysis was first performed by using XCMS, MS-DIAL, Mzmine2, and AntDAS2, to select those that provided acceptable results to extract common features (CFs), which can be detected by all of the selected methods. Then, CFs whose contents were significantly higher in the suspected illegal additive group were screened.

[Analysis of Industrial VOCs Emission Inventory and Countermeasures in Xiamen].

Based on data from industrial activities and environmental surveys in the six districts of Xiamen, the emission inventory of industrially sourced volatile organic compounds (VOCs) from eight industries in the six districts of Xiamen was calculated for 2019 by applying the emission factor analysis method. The spatial distribution pattern of VOC emission intensity in the six districts of Xiamen was analyzed. VOCs treatment technologies applied in the industries in the VOCs emission inventory were analyzed and countermeasures for improving VOC control were proposed based on the survey of the industries.

Iodination/Amidation of the -Alkyl (Iso)quinolinium Salts.

The NaIO-mediated sequential iodination/amidation reaction of -alkyl quinolinium iodide salts has been first developed. This cascade process provides an efficient way to rapidly synthesize 3-iodo--alkyl quinolinones with high regioselectivity and good functional group tolerance. This protocol was also amenable to the isoquinolinium salts, thus providing a complementary method for preparing the 4-iodo--alkyl isoquinolinones.

Effects of Short-Term Low-Dose Glucocorticoids for Patients with Mild COVID-19.

Objectives: To evaluate the role of short-term low-dose glucocorticoids in mild COVID-19 patients.

Methods: We conducted a retrospective, cross-sectional, single-center study in Kunming, China. A total of 33 mild COVID-19 cases were divided into two treatment groups (with and without glucocorticoids, methylprednisolone, were used in this setting), and the absolute value of peripheral blood lymphocyte count; CD3+, CD4+, and CD8+ T cell counts; and the time to achieve negative transformation of a nucleic acid pharyngeal swab were recorded.

Kupffer Cells Regulate Natural Killer Cells Via the NK group 2, Member D (NKG2D)/Retinoic Acid Early Inducible-1 (RAE-1) Interaction and Cytokines in a Primary Biliary Cholangitis Mouse Model.

BACKGROUND Kupffer cells and natural killer (NK) cells has been identified as contributing factors in the pathogenesis of hepatitis, but the detailed mechanism of these cell types in the pathogenesis of primary biliary cholangitis (PBC) is poorly understood. MATERIAL AND METHODS In this study, polyinosinic: polycytidylic acid (poly I: C), 2-octynoic acid-bovine serum albumin (2OA-BSA) and Freund's adjuvant (FA) were injected to establish a murine PBC model, from which NK cells and Kupffer cells were extracted and isolated. The cells were then co-cultivated in a designed culture system, and then NK group 2, member D (NKG2D), retinoic acid early inducible-1 (RAE-1), F4/80, and cytokine expression levels were detected.

Differentiating Westlake Longjing tea from the first- and second-grade producing regions using ultra high performance liquid chromatography with quadrupole time-of-flight mass spectrometry-based untargeted metabolomics in combination with chemometrics.

There are numerous articles published for geographical discrimination of tea. However, few research works focused on the authentication and traceability of Westlake Longjing green tea from the first- and second-grade producing regions because the tea trees are planted in a limited growing zone with identical cultivate condition. In this work, a comprehensive analytical strategy was proposed by ultrahigh performance liquid chromatography-quadrupole time-of-flight mass spectrometry-based untargeted metabolomics coupled with chemometrics.

[Value of serum gamma-glutamyl transpeptidase combined with direct bilirubin in the diagnosis of biliary atresia in infants].

Objective: To study the value of serum gamma-glutamyl transpeptidase (GGT) combined with direct bilirubin (DB) in the diagnosis of biliary atresia.

Methods: A total of 667 infants with cholestasis who were hospitalized and treated from July 2010 to December 2018 were enrolled as subjects. According to the results of intraoperative cholangiography and follow-up, they were divided into biliary atresia group with 234 infants and cholestasis group with 433 infants.