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Drug adulteration analysis based on complexation with cyclodextrin and metal ions using ion mobility spectrometry

Journal of Pharmaceutical Analysis 2023年第3期13卷 287-295页

作者： Zhigang Liang Huanhuan Wang Fangling Wu Longfei Wang Chenwei Li Chuan-Fan Ding Department of Thoracic Surgery Ningbo First HospitalNingbo UniversityNingboZhejiang315010China Key Laboratory of Advanced Mass Spectrometry and Molecular Analysis of Zhejiang Province Institute of Mass SpectrometrySchool of Material Science and Chemical EngineeringNingbo UniversityNingboZhejiang315211China

Drug adulteration and contamination are serious threats to human health therefore,their accurate monitoring is very ***(Alp)and theophylline(Thp)are commonly used drugs for the treatment of gout and bronchitis,while their isomers hypoxanthine(Hyt)and theobromine(Thm)have no effect and affect the efficacy of the *** this work,the drug isomers of Alp/Hyt and Thp/Thm are simply mixed withα-,β-,γ-cyclodextrin(CD)and metal ions and separated using trapped ion mobility spectrometry-mass spectrometry(TIMS-MS).TIMS-MS results showed that Alp/Hyt and Thp/Thm isomers could interact with CD and metal ions and form corresponding binary or ternary complexes to achieve their TIMS *** metal ions and CDs showed different separation effect for the isomers,among which Alp and Hyt could be successfully distinguished from the complexes of[Alp/Hyt+γ-CD+Cu–H]^(+)with separation resolution(RP–P)of 1.51;whereas Thp and Thm could be baseline separated by[Thp/Thm+γ-CD+Ca–H]^(+)with RP–P of ***,chemical calculations revealed that the complexes were in the inclusion forms,and microscopic interactions were somewhat different,making their mobility ***,relative and absolute quantification was investigated with an internal standard to determine the precise isomers content,and good linearity(R^(2)>0.99)was ***,the method was applied for the adulteration detection where different drugs and urine were *** addition,due to the advantages of fast speed,simple operation,high sensitivity,and no chromatographic separation required,the proposed method provides an effective strategy for the drug adulteration detection of isomers.

关键词： Drug isomer Adulteration Separation ion mobility Chemical calculations

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Comparison of ion mobility Fuzzy Chromatography Mass Spectrometric(imFCMS)Fingerprinting and FCMS Fingerprinting for Differentiation of American Cranberry Cultivars

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Journal of Analysis and Testing 2018年第3期2卷 223-234页

作者： Yifei Wang Pei Chen Food Composition and Method Development Laboratory Beltsville Human Nutrition Research CenterAgricultural Research ServicesUS Department of AgricultureBeltsvilleMD 20705USA

Fuzzy chromatography mass spectrometric(FCMS)fingerprinting methods in combination with principal component analysis(PCA)and soft independent modeling by class analogy(SIMCA)were developed for phenolic profiling and differentiation of American cranberry *** FCMS fingerprinting methods,ion mobility fuzzy chromatography mass spectrometric(imFCMS)and conventional FCMS,are compared in the *** and SIMCA successfully differentiated the cultivars with both *** six cultivars used formed three distinct groups in the PCA score plots,and each group contained one wild selection cultivar and its genetically related hybrid(s).Compared with FCMS fingerprinting,imFCMS fingerprinting provided better intra-cultivar sample clustering and inter-cultivar sample separation in PCA and superior sample classifica-tion sensitivity in ***-performance liquid chromatography-high-resolution mass spectrometry(UPLC-HRMS)analysis was conducted on selected samples to profile the phenolic difference between the *** identification using UPLC-HRMS revealed that flavonoid compounds,including flavonol glycosides,proanthocyanidins and anthocyanins,are major components that contribute to the phenolic profile variation among cultivars.

关键词： Cranberry Mass spectrometry ion mobility PCA SIMCA

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Volatile organic compounds sensing based on Bennet doubler-inspired triboelectric nanogenerator and machine learning-assisted ion mobility analysis

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Science Bulletin 2021年第12期66卷 1176-1185,M0003页

作者： Jianxiong Zhu Zhongda Sun Jikai Xu Rafal D.Walczak Jan ADziuban Chengkuo Lee School of Mechanical Engineering.Southeast University Nanjing 211189China Department of Electrical and Computer Engineering National University of SingaporeSingapore 117576Singapore Center for Intelligent Sensors and MEMS(CISM) National University of SingaporeSingapore 117576Singapore NUS Suzhou Research Institute(NUSRI) Suzhou 215123China Department of Mircroengineering and Photovoltaics Wroclaw University of Science and TechnologyWroclaw 50-370Poland Integrative Sciences and Engineering Programme(ISEP) National University of Singapore.Singapore 119077Singapore

ion mobility analysis is a well-known analytical technique for identifying gas-phase compounds in fastresponse gas-monitoring ***,the conventional plasma discharge system is bulky,operates at a high temperature,and inappropriate for volatile organic compounds(VOCs)concentration ***,we report a machine learning(ML)-enhanced ion mobility analyzer with a triboelectric-based ionizer,which offers good ion mobility selectivity and VOC recognition ability with a small-sized device and non-strict operating *** on the charge accumulation mechanism,a multi-switched manipulation triboelectric nanogenerator(SM-TENG)can provide a direct current(DC)bias at the order of a few hundred,which can be further leveraged as the power source to obtain a unique and repeatable discharge characteristic of different VOCs,and their mixtures,with a special tip-plate electrode *** to tackle the grand challenge in the detection of multiple VOCs,the ML-enhanced ion mobility analysis method was successfully demonstrated by extracting specific features automatically from ion mobility spectrometry data with ML algorithms,which significantly enhance the detection ability of the SM-TENG based VOC analyzer,showing a portable real-time VOC monitoring solution with rapid response and low power consumption for future internet of things based environmental monitoring applications.

关键词： Machine learning Volatile organic compounds ion mobility Triboelectric nanogenerator Plasma discharge

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Influence of Humidity and Air Pressure on the ion mobility Based on Drift Tube Method

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CSEE Journal of Power and Energy Systems 2015年第3期1卷 37-41页

作者： Yunpeng Liu Shilong Huang Lei Zhu Department of Electrical Engineering North China Electric Power UniversityBaoding 071003China

The measurement of ion mobility is important for calculating the corona loss of the transmission lines,and for establishing corona loss and ion current models that take humidity and air pressure into *** paper describes a needle-ring corona discharge experiment setup based on a prior study,which simulates different humidity and air pressure conditions;it is observed that the execution of the ion gate is improved in this experiment from off-on-off to off-on to achieve higher ion current ***,positive and negative ion mobility under different humidity and air pressure is obtained,with the positive ion mobility measurements in the range of 1.1126 to 1.9167 cm2/V·s,and the negative ion mobility measurements in the range of 1.3574 to 2.5643 cm2/V·*** experimental results indicate that ion mobility decreases nonlinearly with increase in humidity,but trends towards saturation in the 30%–70%relative humidity ***,a parameter correction method for calibrating the relationship among the ion mobility,humidity,and air pressure is proposed.

关键词： Corona discharge correction method humidity and air pressure ion mobility

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Standardization issues in botanicals:A metabolomic and in silico approach to Monascus purpureus food supplements

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Food Bioscience 2022年第6期50卷 1064-1073页

作者： Laura Righetti Luca Dellafiora Enrico Rolli Chiara Dall’Asta Renato Bruni Dipartimento di Scienze degli Alimenti e del Farmaco University of ParmaParco Area delle Scienze27a43124ParmaItaly Dipartimento di Scienze Chimiche della Vita e della Sostenibilità AmbientaleUniversity of ParmaParco Area delle Scienze11a43124ParmaItaly

A metabolomic strategy was explored to profile 33 Monascus purpureus botanicals,revealing low standardization levels in terms of monacolins and Monascus pigments.A fast and highly accurate screening method was applied by means of UHPLC-TWIMS-QTOF,enabling the monitoring of 36 monacolins and 8 *** confirmed that very different fermentation processes are used for red yeast rice production,resulting in erratic profiles and large variability among ***,minor monacolins represented on average a 37%(range 8–54%)of the sum of monacolins and *** and dihydromonacolins were spanning from 7 to 43%with as many as 26 products containing a relative percentage exceeding 20%.Total pigments average ranged between traces and 65%,with a percentage exceeding 20%in 12 *** silico docking results showed that monacolins other than Monacolin K had lower but not negligeable inhibitory potential for 3-hydroxy-3-methylglutaryl coenzyme A reductase for precise structural *** results confirms that standardization of Monascus purpureus botanicals is dubious and strict quality control must be *** the same time,they reinforce the opportunity to take advantage of new metabolomic tools to properly describe raw materials or food supplements used in investigations and clinical trials,suggesting extensive phytochemical analysis beyond the mere quantification of Monacolin K.

关键词： Food supplements Metabolomics Monacus pigments Monacolins ion mobility Standardization

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A Powerful Four-Dimensional Separation Method for Complex Samples

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Journal of Analysis and Testing 2017年第1期1卷 1-9页

作者： Susanne Stephan Joerg Hippler Timo Kohler Dominik Brecht Oliver J.Schmitz Applied Analytical Chemistry University of Duisburg-EssenUniversitaetsstr.545141 EssenGermany

A two-dimensional LC(2D-LC)method was coupled to an ion mobility-high-resolution mass spectrometer(IM-MS),which enables the separation of complex samples in four dimensions[2D-LC,ion mobility(IM)and mass spectrometry(MS)].This approach works as a continuous multiheart-cutting LC-system,using a long modulation time of four minutes,in comparison to comprehensive two-dimensional liquid chromatography,which allows the complete transfer of most of the first dimension peaks to the second dimension column without ***,each compound delivers only one peak in the second dimension,which simplifies the data handling even when ion mobility as a third and mass spectrometry as a fourth dimension are *** analysis of different complex samples,such as a plant extract from Hediotys diffusa and Scutellaria barbata,a waste water inflow,and a biocoal sample,was *** results of the four-dimensional separation method demonstrate that with the same column combination and the same solvents and gradients,that means without method optimization,totally different samples can be separated with outstanding separation *** sample was spiked with cyclophosphamide and ifosfamide and the ion suppression was determined by comparison of the peak area in the complex samples and in pure water after analysis of these samples with a 1D-LC and a 2D-LC *** is shown that the 2D-LC method allows an external calibration for the spiked compounds in the plant and waste water sample because of the higher separation power in comparison with 1D-LC.

关键词： LC+LC ion mobility IM-qTOF-MS 2D-LC CCS

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Multidimensional Mass Spectrometry Assisted Metallo-Supramolecular Chemistry

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CCS Chemistry 2022年第3期4卷 785-808页

作者： Heng Wang Chenxing Guo Xiaopeng Li College of Chemistry and Environmental Engineering Shenzhen UniversityShenzhen 518073 Shenzhen University General Hospital Shenzhen University Clinical Medical AcademyShenzhen 518055

Metallo-supramolecular chemistry based on the reversible,directional,and predictable noncovalent interaction of metal–ligand coordination has been widely applied in constructing a myriad of two-and threedimensional supramolecules with sophisticated *** development of metallo-supramolecular chemistry highly relies on facile characterization *** advancement of structural complexity with desired functions,however,conventional crystallographicandspectroscopiccharacterizationsarelimited by crystal growth,sample purity,and severe signal *** high sensitivity and low requirement for purity,multidimensional mass spectrometry(MS),including electrospray ionization-MS(ESI-MS),tandem MS(MS2),and ion mobility-MS(IM-MS),is emerging as an essential analytical tool for characterization of the chemical compositions,connectivity,stability,shape,and size of metallo-supramolecules,as well as kinetic and thermodynamic features of self-assembly ***,this review mainly focuses on the recentdevelopment ofmultidimensionalMSinmetallosupramolecular characterization and discusses how ESI-MS,MS2,and IM-MS assist the development of metallo-supramolecular chemistry.

关键词： mass spectrometry ion mobility selfassembly metallo-supramolecules

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Mass Spectrometry Application in Environmental Contaminant Analysis: Last Decade's Development Activities at Laboratory Services Branch, Ontario, Canada

Mass Spectrometry Application in Environmental Contaminant A...

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2018年中国质谱学术大会（CMSC2018）

作者： Chunyan Hao Dave Morse Karen MacPherson Erik Wiersma Laboratory Services Branch Ontario Ministry of the Environment

Mass spectrometry is the most commonly used technology for the determination and characterization of environmental contaminants. Environmental sample matrices are very complicated, contaminants of concern may exist at very low levels and are mixed together with various matrix components that would potentially interfere with the analysis procedure. Combined with separation techniques such as gas chromatography and liquid chromatography, mass spectrometry is a versatile tool to provide molecular formula and/or structure information for the identification and quantitation of contaminants in such complex mixtures. Laboratory Services Branch is a full service environmental analytical laboratory that provides comprehensive analytical testing and applied research services to support Ontario Ministry of the Environment, Conservation and Parks’ environmental protection and regulatory programs. This includes the delivery of high quality testing, expert consultation and scientific reference service. The branch also supports the ministry’s standards setting through constant method development and the novel application of relevant analytical technologies, such as mass spectrometry technology. This presentation provides an overview of a wide-range of examples in the last decade for the mass spectrometry application in environmental testing and method development from the Laboratory Services Branch, which covers analytical work on environmental contaminants such as pesticides, per-and polyfluoroalkyl substances, pharmaceutical and personal care products, persistent organic contaminants, disinfection byproducts, flame retardants, cyanobacteria toxins, petroleum hydrocarbons, microplastics, etc. using gas chromatography, liquid chromatography, and mass spectrometry techniques.

关键词： Organic Contaminants tandem mass spectrometry (MS/MS) high resolution mass spectrometry (HRMS) multiple reaction monitoring(MRM) ion mobility

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