scholarly journals Applying Four-Step Characteristic Ion Filtering with HPLC-Q-Exactive MS/MS Spectrometer Approach for Rapid Compound Structures Characterization and Major Representative Components Quantification in Modified Tabusen-2 Decoction

2021 ◽  
Vol 2021 ◽  
pp. 1-20
Author(s):  
Yu Zhao ◽  
Xin Dong ◽  
Zhi Wang ◽  
Rui Dong ◽  
Ren Bu ◽  
...  
Keyword(s):  
Mass Spectrum ◽  
Neutral Loss ◽  
Structural Features ◽  
Assay Method ◽  
Material Basis ◽  
Development And Utilization ◽  
Q Exactive ◽  
Good Repeatability ◽  
Accuracy And Stability

Modified Tabusen-2 decoction (MTBD) is traditional Chinese Mongolia medicine, mainly used to treat osteoporosis. However, the precise material basis of this prescription is not yet fully elucidated. Herein, we establish an HPLC-Q-Exactive MS/MS spectrometer method with four-step characteristic ion filtering (FSCIF) strategy to quickly and effectively identify the structural features of MTBD and determine the representative compounds content. The FSCIF strategy included database establishment, characteristic ions summarization, neutral loss fragments screening, and secondary mass spectrum fragment matching four steps. By using this strategy, a total of 143 compounds were unambiguously or tentatively annotated, including 5 compounds which were first reported in MTBD. Nineteen representative components were simultaneously quantified with the HPLC-Q-Exactive MS/MS spectrometer, and it is suitable for eight batches of MTBD. Methodology analysis showed that the assay method had good repeatability, accuracy, and stability. The method established above was successfully applied to assess the quality of MTBD extracts. Collectively, our findings enhance our molecular understanding of the MTBD formulation and will allow us to control its quality in a better way. At the same time, this study can promote the development and utilization of ethnic medicine.

scholarly journals Applying Four-Steps Characteristic Ion Filtering with HPLC-QE Orbitrap MS Approach to Rapid Characterize Compound Structure s and Determine Major Representative Components in Modified Tabusen-2 Decoction

2021 ◽  
Author(s):  
yu Zhao ◽  
xin Dong ◽  
qianxi Feng ◽  
rui Dong ◽  
ren Bu ◽  
...  
Keyword(s):  
Quantitative Method ◽  
Structural Features ◽  
Assay Method ◽  
Compound Structure ◽  
Material Basis ◽  
Development And Utilization ◽  
Good Repeatability ◽  
Main Components ◽  
Orbitrap Ms

Abstract Background: Modified Tabusen-2 decoction (MTBD) is Traditional Chinese Mongolia Medicine, it is consist of “Lancitou” “Duzhong” “Sanqi” and “Honghua”. MTBD is mainly used to treat osteoporosis. However, the precise material basis of this prescription is not yet fully elucidated, which affects its modernization developmentMethods: We establish a new HPLC-QE Orbitrap MS technology with four-steps characteristic ion filtering (FSCIF) strategy to quickly and effectively identify the structural features of MTBD, and determine the representative compounds content. Then the quantitative method of nineteen main components in MTBD were built, and eight batches MTBD were determined as well. Results: By using the FSCIF strategy, a total of 143 compounds were unambiguously or tentatively identified, including 5 compounds were first reported in MTBD. Nineteen representative components were simultaneously quantified by HPLC-QE Orbitrap MS, and it is suitable for eight batches of MTBD. Methodology analysis showed that the assay method of 19 compounds (including three pairs of isomers) with a good repeatability, accuracy, and stability. Conclusion: The method established above was successfully applied to assess the quality of MTBD extracts, which prove that the concentrations of 19 compounds varied significantly in different batches of MTBD extracts. Collectively, our findings enhance our molecular understanding of the MTBD formulation and will allow us to control its quality in a better way. At the same time, this study can promote the development and utilization of ethnic medicine.

Histamine metabolism disorder in pathogenesis of chronic pelvic pain in patients with external genital endometriosis

2017 ◽  
pp. 56-60
Author(s):  
М.Р. Оразов ◽  
В.Е. Радзинский ◽  
М.Б. Хамошина ◽  
Е.Н. Носенко ◽  
Э.С. Токаева ◽  
...  
Keyword(s):  
Quality Of Life ◽  
Pelvic Pain ◽  
Peripheral Blood ◽  
Chronic Pelvic Pain ◽  
Pain Syndrome ◽  
Histamine Level ◽  
Life Assessment ◽  
Assay Method ◽  
Histamine Metabolism

Цель исследования - изучение особенностей обмена гистамина при хронической тазовой боли у пациенток с наружным генитальным эндометриозом. Методика. В сыворотке крови 100 пациенток методом высокоточного (в нг/мл) иммуноферментного твердофазного анализа определяли концентрацию гистамина. Использованы реактивы «Histamine ЕLISA», аппарат BAE-1000 Гистамин (Labor Diagnostika Nord - LDN, Германия). Оценка выраженности болевого синдрома осуществлялась по шкале ВАШ, оценка качества жизни - на основании опросника для оценки качества жизни при эндометриозе (EHR-30), оценка тревожности - опросника Спилбергера-Ханина. Результаты. Показано статистически значимое повышение уровня гистамина у пациенток с высокой интенсивностью болевого синдрома. Женщины с наружным генитальным эндометриозом, сопровождающимся интенсивным болевым синдромом в 100% случаев обнаруживали высокие уровни ситуативной и личностной тревожности, тогда как, лишь у 40% женщин (n = 16) контрольной группы выявлен умеренный уровень тревожности. Депрессивные расстройства выявлены у 58,3% женщин с хронической тазовой болью (n = 35), из них основную часть (n = 20) составили женщины с выраженной степенью болевого синдрома по ВАШ. Заключение. Психоэмоциональное состояние женщин с тазовой болью, ассоциированной с наружным генитальным эндометриозом, характеризуется высокими уровнями депрессивных и тревожных расстройств, значительным снижением уровня качества жизни. Выявлена прямая связь между интенсивностью болевого синдрома и уровнем гистамина в периферической крови пациенток с наружным генитальным эндометриозом. Objective. To study features of histamine metabolism in patients with chronic pelvic pain associated with external genital endometriosis. Methods. For quantitative assessment of histamine level in peripheral blood was taken from 100 patients which than was centrifuged. In blood serum histamine concentration was determined by enzyme-linked immunosorbent assay method with reagents «Histamine ЕLISA» on the machine BAE-1000 Histamine (Labor Diagnostika Nord - LDN, Hermany). A pain syndrome was assessed by Visual Analog Scale (VAS), quality of life assessment - by Endometriosis Health Profile Questionnaire (EHR-30), level of anxiety was determined by Spielberger-Khanin questionnaire. The results. Showed statistically higher histamine level in patients with severe pain according to VAS. After assessment of results obtained from Spielberger-Khanin questionnaire 100% experimental group’s women with external genital endometriosis (n = 60) were noted to be have high level of state and trait anxiety, then 40% women of control group (n = 16) have moderate level of anxiety. The incidence of depression in women with chronic pelvic pain was 58.3% (n = 35) and the main part (n = 20) were women with severe stage of pelvic pain according to VAS. Conclusions. Psycho emotional condition of women with external genital endometriosis associated pelvic pain characterized by higher depression and anxiety levels, with significant decrease quality of life. Direct relationship also was found between pain syndrome intensity and histamine level in peripheral blood in patients with external genital endometriosis.

Detection and identification of Catalpol metabolites in the rat plasma, urine and faeces using ultra-high performance liquid chromatography-Q Exactive hybrid quadrupole-orbitrap high-resolution accurate mass spectrometry

2020 ◽  
Vol 21 ◽  
Author(s):  
Zedong Xiang ◽  
Shaoping Wang ◽  
Haoran Li ◽  
Pingping Dong ◽  
Fan Dong ◽  
...  
Keyword(s):  
Mass Spectrometry ◽  
High Resolution ◽  
High Performance ◽  
Mass Measurement ◽  
Neutral Loss ◽  
Rat Plasma ◽  
Accurate Mass ◽  
Chromatographic Retention ◽  
Rat Urine ◽  
Q Exactive

Background:: Catalpol, an iridoid glycoside, is one of the richest bioactive components present in Rehmannia glutinosa. More and more metabolites of drugs have exhibit various pharmacological effects, thus providing guidance for clinical application. However, few researches have paid attention on the metabolism of catalpol. Objective:: This study aimed to establish a rapid and effective method to identify catalpol metabolites and evaluate the biotransformation pathways of catalpol in rats. Methods:: In this study, catalpol metabolites in rat urine, plasma and faeces were analyzed by UHPLC-Q-Exactive MS for the characterization of metabolism of catalpol. Based on high-resolution extracted ion chromatograms (HREICs) and parallel reaction monitoring mode (PRM), metabolites of catalpol were identified by comparing the diagnostic product ions (DPIs), chromatographic retention times, neutral loss fragments (NLFs) and accurate mass measurement with those of catalpol reference standard. Results: A total of 29 catalpol metabolites were detected and identified in both negative and positive ion modes. Nine metabolic reactions including deglycosylation, hydroxylation, dihydroxylation, hydrogenation, dehydrogenation, oxidation of methylene to ketone, glucuronidation, glycine conjugation and cysteine conjugation were proposed. Conclusion:: A rapid and effective method based on UHPLC-Q-Exactive MS was developed to mine the metabolism information of catalpol. Results of metabolites and biotransformation pathways of catalpol suggested that when orally administrated, catalpol was firstly metabolized into catalpol aglycone, after which phase Ⅰ and phase Ⅱ reactions occurred. However, hydrophilic chromatography-mass spectrometry still needed to further find the polar metabolites of catalpol.

scholarly journals Zoomqa: Residue-Level Single-Model QA Support Vector Machine Utilizing Sequential and 3D Structural Features

2021 ◽  
Author(s):  
Kyle Hippe ◽  
Cade Lilley ◽  
William Berkenpas ◽  
Kiyomi Kishaba ◽  
Renzhi Cao
Keyword(s):  
Protein Complex ◽  
Structure Prediction ◽  
Tertiary Structure ◽  
State Of The Art ◽  
Chemical Properties ◽  
Structural Features ◽  
Residue Level ◽  
Support Vector ◽  
Single Model

ABSTRACTMotivationThe Estimation of Model Accuracy problem is a cornerstone problem in the field of Bioinformatics. When predictions are made for proteins of which we do not know the native structure, we run into an issue to tell how good a tertiary structure prediction is, especially the protein binding regions, which are useful for drug discovery. Currently, most methods only evaluate the overall quality of a protein decoy, and few can work on residue level and protein complex. Here we introduce ZoomQA, a novel, single-model method for assessing the accuracy of a tertiary protein structure / complex prediction at residue level. ZoomQA differs from others by considering the change in chemical and physical features of a fragment structure (a portion of a protein within a radius r of the target amino acid) as the radius of contact increases. Fourteen physical and chemical properties of amino acids are used to build a comprehensive representation of every residue within a protein and grades their placement within the protein as a whole. Moreover, ZoomQA can evaluate the quality of protein complex, which is unique.ResultsWe benchmark ZoomQA on CASP14, it outperforms other state of the art local QA methods and rivals state of the art QA methods in global prediction metrics. Our experiment shows the efficacy of these new features, and shows our method is able to match the performance of other state-of-the-art methods without the use of homology searching against database or PSSM matrix.Availabilityhttp://[email protected]

scholarly journals Comparison of Nutritional and Nutraceutical Properties of Burdock Roots Cultivated in Fengxian and Peixian of China

Foods ◽  
2021 ◽  
Vol 10 (9) ◽  
pp. 2095
Author(s):  
Xiaoxiao Zhang ◽  
Daniela D. Herrera-Balandrano ◽  
Wuyang Huang ◽  
Zhi Chai ◽  
Trust Beta ◽  
...  
Keyword(s):  
Antioxidant Capacity ◽  
Food Industry ◽  
Ultra Performance Liquid Chromatography ◽  
Chromatography Tandem Mass Spectrometry ◽  
Liquid Chromatography Tandem Mass ◽  
Development And Utilization ◽  
Protein Amino Acids ◽  
Nutraceutical Properties

This study aimed to analyze and compare the nutritional quality of powders of burdock root from Fengxian (FX) and Peixian (PX) in China. The nutrient composition including carbohydrates, protein, amino acids, vitamin C, carotenoids, as well as total phenols, total flavonoids and phenolic compounds were investigated in addition to in vitro antioxidant capacity. The results showed that the basic nutrients of burdock root powder (BRP) in both locations did not have significant differences (p > 0.05), although the in vitro antioxidant capacity of BRP of Fengxian (F-BRP) was greater than that of PX (p < 0.05). The burdock root peel powder (BRPP) possessed more phenolics and stronger in vitro antioxidant capacity than the burdock root powder (BRP) and peeled burdock root powder (PBRP) (p < 0.05). Moreover, better quality burdock root was obtained from FX. F-BRP was consequently analyzed by ultra-performance liquid chromatography tandem mass spectrometry for its phenolic composition. Seventeen phenolics, mainly caffeoylquinic acids, were detected. In addition, a total of 181 volatile compounds belonging to eight types were detected including alcohols, aldehydes, ketones, alkenes, esters, acids, linear or aromatic hydrocarbons, and others. The diverse compounds found in this study can provide a theoretical basis for the development and utilization of burdock in the food industry.

scholarly journals Test Gas Generation from Pure Liquids: An Application-Oriented Overview of Methods in a Nutshell

2012 ◽  
Vol 2012 ◽  
pp. 1-6 ◽  
Author(s):  
Yue Li ◽  
Tim Täffner ◽  
Michael Bischoff ◽  
Bernd Niemeyer
Keyword(s):  
Organic Compounds ◽  
Field Experiments ◽  
Gas Generation ◽  
Flow Rates ◽  
Test Gas ◽  
Advantages And Disadvantages ◽  
Volatile Organic ◽  
Different Temperatures ◽  
Accuracy And Stability

The generation of test gas from pure liquids has a wide variety of applications in laboratory and field experiments, for which the quality of the test gas is of significance. Therefore, various methods for test gas generation have been designed. Each method has unique advantages and disadvantages. Thus, a short overview is presented within the scope of this paper. Furthermore, a common bubbler system is presented, which was built to generate test gas from volatile organic compounds for experimental usage in laboratory applications. An analysis is conducted with respect to the generated concentrations at different temperatures and flow rates of the diluting gas. Accuracy and stability of this method are investigated.

scholarly journals Protein microcrystallography using synchrotron radiation

IUCrJ ◽  
2017 ◽  
Vol 4 (5) ◽  
pp. 529-539 ◽  
Author(s):  
Masaki Yamamoto ◽  
Kunio Hirata ◽  
Keitaro Yamashita ◽  
Kazuya Hasegawa ◽  
Go Ueno ◽  
...  
Keyword(s):  
Synchrotron Radiation ◽  
Data Collection ◽  
Diffraction Data ◽  
Structure Determination ◽  
Structural Features ◽  
X Ray ◽  
Data Collection Strategy ◽  
Technological Developments ◽  
Novel Method

The progress in X-ray microbeam applications using synchrotron radiation is beneficial to structure determination from macromolecular microcrystals such as smallin mesocrystals. However, the high intensity of microbeams causes severe radiation damage, which worsens both the statistical quality of diffraction data and their resolution, and in the worst cases results in the failure of structure determination. Even in the event of successful structure determination, site-specific damage can lead to the misinterpretation of structural features. In order to overcome this issue, technological developments in sample handling and delivery, data-collection strategy and data processing have been made. For a few crystals with dimensions of the order of 10 µm, an elegant two-step scanning strategy works well. For smaller samples, the development of a novel method to analyze multiple isomorphous microcrystals was motivated by the success of serial femtosecond crystallography with X-ray free-electron lasers. This method overcame the radiation-dose limit in diffraction data collection by using a sufficient number of crystals. Here, important technologies and the future prospects for microcrystallography are discussed.

scholarly journals Children's Television: The German Situation

1999 ◽  
Vol 93 (1) ◽  
pp. 77-89
Author(s):  
Ben Bachmair ◽  
Dirk Ulf Stötzel
Keyword(s):  
Structural Features ◽  
Children's Television ◽  
Federal Republic Of Germany ◽  
Public And Private ◽  
Media Regulation ◽  
Current State ◽  
The Social ◽  
Public Debates ◽  
Air Channels

This article provides an overview of the current state of and future prospects for children's television in the Federal Republic of Germany. It begins with a brief description of current television provision for children, and of children's viewing patterns, and it suggests that views of children's relations with the medium are heavily influenced by social class. The article goes on to describe the structural features of broadcasting and of media regulation in Germany, paying particular attention to the federal structure and the balance between public and private. The implications of this situation for children's programming are then analysed, with particular attention paid to the heavy regulation of advertising on free-to-air channels, and the need to protect children's slots in the context of a general move towards specialist channels. The article concludes by outlining the terms of recent public debates about the social purpose and quality of children's television.

scholarly journals The Retromolar Space and Wisdom Teeth in Humans: Reasons for Surgical Tooth Extraction

2020 ◽  
Author(s):  
Abed El Kaseh ◽  
Maher Al Shayeb ◽  
Syed Kuduruthullah ◽  
Nadeem Gulrez
Keyword(s):  
Homo Sapiens ◽  
Third Molar ◽  
Structural Features ◽  
Morphometric Study ◽  
Third Molars ◽  
Facial Skeleton ◽  
Lower Jaw ◽  
Wisdom Teeth ◽  
Retromolar Region

Abstract Objective This article explores the problem of developing pathologies in the retromolar region. Findings can serve a framework for disease prevention and for the improvement of the quality of life of patients. The present study aims to justify the possibility of utilizing morphometric methods to foresee problems in the eruption of third molars. Materials and Methods A comprehensive morphometric study of the lower jaw and facial skeleton involves 100 skulls of Homo sapiens to identify the anatomical causes of problems with wisdom teeth eruption. All said skulls are divided in two groups: I: skulls with intact dentition; II: skulls with impacted third molars. Results This work allows detecting abnormalities in the eruption of the third molar with high probability of success. The abnormalities in point are considered not only those associated with the generally accepted parameters but also those that occur in the leptoprosopic face cases. Conclusions Face type and the structural features of the facial skeleton play a significant role in the abnormal eruption of the lower third molar.

scholarly journals Time evolution of groundwater quality in Dehui City

2019 ◽  
Vol 98 ◽  
pp. 09031
Author(s):  
Hongyang Wei ◽  
Xiujuan Liang
Keyword(s):  
Groundwater Quality ◽  
Chemical Components ◽  
Chemical Concentration ◽  
Rock Interaction ◽  
Songhua River ◽  
Development And Utilization ◽  
Hydrogeological Analysis ◽  
Hydrogeological Data ◽  
Water Rock Interaction

The unreasonable development and utilization of groundwater in Dehui City, China, has resulted in poor groundwater quality conditions. Based on the collection of a large amount of groundwater chemical data and hydrogeological data collected by Dehui City from 1992 to 2015, this paper uses hydrogeological analysis, graphic and other methods and ArcGIS toolbox to analyze the groundwater quality of this City. The study shows that the concentration of groundwater chemical components in the vicinity of the Songhua River is decreasing with time, and the concentration of groundwater chemical components in other regions is increasing with time. The increase of chemical concentrations are affected by human activities and water-rock interaction. The decrease of groundwater chemical concentration in Songhua River area is caused by the mixing between dilute river water and groundwater.

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