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Semi-volatile organic compounds in a museum in China:A non-targeted screening approach

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Science China(Technological Sciences) 2024年第9期67卷 2693-2705页

作者： SONG ZiDong NIAN LuYing SHI Meng REN XiaoPeng TANG Ming SHI AnMei HAN Ying LIU Min WANG LuYang ZHANG YinPing XU Ying FENG XiaoMeng Department of Building Science Tsinghua UniversityBeijing 100084China Beijing Key Laboratory of Indoor Air Quality Evaluation and Control Beijing 100084China National Museum of China Beijing 100006China Department of Endocrinology Beijing Chao-Yang HospitalCapital Medical UniversityBeijing 100020China

Non-targeted analysis(NTA)was conducted to identify semi-volatile organic compounds(SVOCs)in a museum in China using the gas chromatography(GC)-Orbitrap-mass spectrometer(MS).Approximately 160 SVOCs were detected,of which 93 had not been reported in previous studies of museum *** of the detected SVOCs were found to be associated with the chemical agents applied in conservation treatment and the materials used in *** results of hierarchical cluster analysis(HCA)indicated a spatial variation of SVOCs in the indoor air in the museum,but there were no obvious temporal differences of SVOCs observed in indoor ***'s correlation analysis showed that several classes of SVOCs were well correlated,suggesting their common *** and plasticizers were found to be the primary sources of SVOC pollution detected in the *** with compounds in outdoor air,indoor SVOCs had a lower level of unsaturation and more portions of chemically reduced *** study is the first of its kind to comprehensively characterize SVOCs in a museum using an automated NTA approach with *** SVOCs identified in the current study are likely to be present in other similar museums;therefore,further examination of their potential impacts on cultural heritage artifacts,museum personnel,and visitors may be warranted.

关键词： non-target analysis high-resolution mass spectrometry semi-volatile organic compounds museum environment air pollutants

Progress in Analytical Methods of Halogenated Disinfection By-Products

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Proceedings of Business and Economic Studies 2024年第2期7卷 95-99页

作者： Jing Wu School of Optoelectronic Materials and Technology Jianghan UniversityWuhan 430056Hubei ProvinceChina

Ensuring the health and safety of drinking water is crucial for both nations and their *** the 20th century,the disinfection of drinking water,effectively controlling pathogens in water sources,has become one of the significant advances in public ***,the disinfectants used in the process,such as chlorine and chlorine dioxide,react with natural organic matter in the water to produce disinfection by-products(DBPs).Most of these DBPs contain chlorine,and if the source water contains bromine or iodine,brominated or iodinated DBPs,collectively referred to as Halogenated disinfection byproducts(X-DBPs),are *** studies have found that X-DBPs pose potential risks to human health and the environment,leading to widespread *** spectrometry has become an important means of discovering new types of *** paper focuses on the study of methods for analyzing X-DBPs in drinking water using mass spectrometry.

关键词： Halogenated disinfection by-products Drinking water high-resolution mass spectrometry

Mechanism investigation of steam flooding heavy oil by comprehensive molecular characterization

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Petroleum Science 2023年第4期20卷 2554-2563页

作者： Bo Zhang Chun-Ming Xu Zhe-Yu Liu Qing-Hui Zhao Hai-Qing Cheng Yi-Qiang Li Quan Shi State Key Laboratory of Heavy Oil Processing China University of PetroleumBeijing102249China College of Petroleum Engineering China University of PetroleumBeijing102249China Research Institute of Exploration and Development Liaohe Oilfield CompanyPetroChinaPanjinLiaoning124010China

Steam flooding is a widely used technique to enhance oil recovery of heavy *** viscosity reduction and distillation effect are considered as two main displacement mechanisms in steam flooding ***,the molecular composition understanding and contribution for oil production are still *** this study,the composition analysis of the heavy oil was investigated in the core scale steam flooding process with the temperature from 120 to 280℃.The crude oil,produced oils and residual oils were characterized comprehensively by gas chromatography and high-resolution mass *** is found that steam flooding preferentially extracts aromatics and remains more resins in the residual *** reduction is the dominant mechanism when steam is injected at a low *** molecular heteroatoms with high carbon number and high double bond equivalent(DBE)are eluted into the produced oil,while compounds with low carbon number and low DBE are remained in the residual *** the steam temperature rises,the increased distillation effect results in the extraction of light hydrocarbons from the residual oil to the produced *** small heteroatoms with low carbon number and low DBE enter into the produced oil,especially in the none water cut *** compositional difference of produced oils is characterized in DBE versus carbon number distribution of the N and O containing compound *** work uses a variety of composition analysis methods to clarify the steam flooding mechanism and provides a novel understanding of steam flooding mechanisms with various temperatures and production stages from the molecular perspective.

关键词： Steam flooding mechanism Molecular composition high-resolution mass spectrometry Heavy oil Enhance oil recovery

Chlorination of para-substituted phenols:Formation of α, β-unsaturated C4-dialdehydes and C4-dicarboxylic acids

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Journal of Environmental Sciences 2022年第7期34卷 197-208页

作者： Zhuoyue Zhang Carsten Prasse Department of Environmental Health and Engineering Johns Hopkins UniversityBaltimoreMD 21218USA

Despite the widespread occurrence of phenols in anthropogenic and natural compounds, their fate in reactions with hypochlorous acid(HOCl), one of the most common water treatment disinfectants, remains incompletely understood. To close this knowledge gap, this study investigated the formation of disinfection by-products(DBPs) in the reaction of free chlorine with seven para-substituted phenols. Based on the chemical structures of the DBPs and the reaction mechanisms leading to their formation, the DBPs were categorized into four groups: chlorophenols, coupling products, substituent reaction products, and ring cleavage products. In contrast to previous studies that investigated the formation of earlystage chlorophenols, the primary focus of this study was on the elucidation of novel ring cleavage products, in particular α, β-unsaturated C-dialdehydes, and C-dicarboxylic acids, which, for the first time, were identified and quantified in this study. The molar yields of 2-butene-1,4-dial(BDA), one of the identified α, β-unsaturated C-dialdehydes, varied among the different phenolic compounds, reaching a maximum value of 10.4% for bisphenol S. Molar yields of 2-chloromaleic acid(Cl-MA), one of the identified C-dicarboxylic acids, reached a maximum value of 30.5% for 4-hydroxy-phenylacetic acid under given conditions. 2,4,6-trichlorophenol(TCP) was shown to be an important intermediate of the parent phenols and the C-ring cleavage products. Based on the temporal trends of α, β-unsaturated C-dialdehydes and C-dicarboxylic acids, their formation is likely attributable to two separate ring cleavage pathways. Based on the obtained results, an overall transformation pathway for the reaction of para-substituted phenols with free chlorine leading to the formation of novel Cring cleavage products was proposed.

关键词： high-resolution mass spectrometry Ring cleavage products Quantification Transformation pathways mass balance

A review on analytical methods for pharmaceutical and personal care products and their transformation products

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Journal of Environmental Sciences 2021年第3期33卷 260-281页

作者： Yuan Meng Weiyi Liu Xiaohui Liu Jinlan Zhang Meng Peng Tingting Zhang Department of Environmental Science and Engineering Beijing Environmental Pollution Control and Resource Engineering Research CenterBeijing University of Chemical TechnologyBeijing 100029China National Engineering Laboratory for Lake Pollution Control and Ecological Restoration State Key Laboratory of Environmental Criteria and Risk AssessmentChinese Research Academy of Environmental SciencesBeijing 100012China School of Environment Tsinghua UniversityBeijing 100084China

Pharmaceutical and personal care products(PPCPs)and corresponding transformation products have caused widespread concern due to their persistent emissions and potential *** have wide octanol-water partition coefficients(K_(ow))and different ionization constants(pK_(a))resulting in a poor analysis accuracy and efficiency.A suitable analytical method is the first prerequisite for further research on their environmental behavior to prioritize the *** study reviewed a full-scale analytical protocol for environmental samples in the recent ten years:from sampling to instrumental *** sampling techniques were compared and recommended for long-term continuous and scientific observation.A quick and effective sample extraction and clean-up method are highly *** methods coupled to mass spectrometry for determining PPCPs with a wide range of logK_(ow)(-7.53 to 10.80)were summed ***-resolution mass spectrometry was confirmed to be a promising strategy for screening unknown transformation products,which would provide a nanogram level of detection limits and more accurate mass *** strategies and mass change principles were summarized in *** recovery rate was important in multiple contaminants analysis identification and factors affecting the recovery rate of PPCPs were also discussed in this review,including sample matrix,target compounds characteristics,extraction method and solid-phase *** review provides useful information for the selection of appropriate analytical methods and future development directions.

关键词： Pharmaceutical and personal care products Transformation products Passive sampling Extraction high-resolution mass spectrometry

Neotropical mustelids: fecal metabolome diversity and its potential for taxonomic discrimination

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Integrative Zoology 2023年第3期18卷 518-529页

作者： Lana Resende de ALMEIDA Marina Amaral ALVES Ana Maria Obino MASTELLA Rafael GARRETT Maria João Ramos PEREIRA Bird and Mammal Evolution Systematics and Ecology LabPrograma de Pós-Graduação em Biologia AnimalUniversidade Federal do Rio Grande do SulPorto AlegreRio Grande do SulBrazil Programa de Pós-Graduação em Biologia Animal Universidade Federal do Rio Grande do SulPorto AlegreRio Grande do SulBrazil Chemistry Institute Metabolomics Laboratory(LabMeta–LADETEC/IQ–UFRJ)Avenida Horácio MacedoFederal University of Rio de JaneiroRio de JaneiroRJBrazil Walter Mors Institute of Research on Natural Products Universidade Federal do Rio de JaneiroRio de JaneiroRJBrazil

Chemical proﬁles of non-invasive biological material,such as feces,have great potential to study elusive animals or those with low population ***,we use a metabolomic approach to evaluate Neotropical mustelids as a biological model to describe the diversity of the metabolites present in fecal samples,as well as to evaluate the potential of chemical proﬁles for taxonomic *** collected fecal samples from captive individuals of 5 species of mustelids occurring in Brazil and analyzed them by liquid chromatography coupled to high-resolution mass *** 200 compounds have been annotated;“bile acids,alcohols and derivatives”was the most expressive class in the metabolome of all the *** successfully discriminated 3 taxonomic groups:1—tayra(Eira barbara);2—otters(Lontra longicaudis and Pteronura brasiliensis;1);and 3—grisons(Galictis vittata and Galictis cuja).Several compounds seemed to be associated with food intake and the digestive process,while others were found for theﬁrst time in Neotropical *** concluded that mustelids show high metabolome diversity and that species-speciﬁc identiﬁcation through metabolomic proﬁles is possible,thus contributing to the development and implementation of additional non-invasive approaches in the study of mustelids.

关键词： chemical proﬁles ecology high-resolution mass spectrometry metabolomics Mustelidae

Application of machine learning algorithms to screen potential biomarkers under cadmium exposure based on human urine metabolic profiles

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Chinese Chemical Letters 2022年第12期33卷 5184-5188页

作者： Ting Zeng Yanshan Liang Qingyuan Dai Jinglin Tian Jinyao Chen Bo Lei Zhu Yang Zongwei Cai Food Science and Technology Program Beijing Normal University-Hong Kong Baptist University United International CollegeZhuhai 519087China State Key Laboratory of Environmental and Biological Analysis Department of ChemistryHong Kong Baptist UniversityHong KongChina Department of Nutrition Food Safety and ToxicologyWest China School of Public HealthSichuan UniversityChengdu 610041China

Exposure to environmental cadmium increases the health risk of *** urine metabolic detection using high-resolution mass spectrometry and machine learning algorithms would be advantageous to predict the adverse health ***,we conducted machine learning approaches to screen potential biomarkers under cadmium exposure in 403 urine *** positive and negative ionization mode,4207 and 3558 features were extracted,*** compared seven machine learning algorithms and found that the extreme gradient boosting(XGBoost)and random forest(RF)classifiers showed better accuracy and predictive performance than *** 5-fold cross-validation,the value of area under curve(AUC)was both 0.93 for positive and negative ionization modes in XGBoost *** the RF classifier,AUC were 0.80 and 0.84 for positive and negative ionization modes,*** then identified a biomarker panel based on XGBoost and RF *** incorporation of machine learning models into urine analysis using high-resolution mass spectrometry could allow a convenient assessment of cadmium exposure.

关键词： Human urine high-resolution mass spectrometry Cadmium exposure Metabolic profiles Machine learning

Trimester-specific urinary metabolome alterations associated with gestational diabetes mellitus:A study in different pregnancy stages

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Chinese Chemical Letters 2022年第6期33卷 3139-3143页

作者： Hongzhi Zhao Yuanyuan Zheng Lin Zhu Li Xiang Shunqing Xu Zongwei Cai State Key Laboratory of Environmental and Biological Analysis Department of ChemistryHong Kong Baptist UniversityHong KongChina Ministry of Education Key Laboratory of Pollution Processes and Environmental Criteria College of Environmental Science and EngineeringNankai UniversityTianjin 300350China Key Laboratory of Environment and Health Ministry of Education&Ministry of Environmental Protectionand State Key Laboratory of Environmental HealthSchool of Public HealthTongji Medical CollegeHuazhong University of Science and TechnologyWuhan 430074China

Gestational diabetes mellitus(GDM),a frequently-occurring disease during pregnancy,may cause some adverse healthy outcome of both mother and ***,the knowledge about metabolite alterations during the pathogenesis and development process is ***,a large longitudinal nontargeted metabolomics study of 195 pregnant women(64 women with subsequently developed GDM and131 healthy controls)was *** participant provided urine samples at three timepoints during early,middle and late pregnancy,*** metabolic profiles of 585 urine samples(195×3)were measured by using ultra-high performance liquid chromatography coupled with Orbitrap high-resolution mass *** the 56 identified metabolites,the levels of eight metabolites increased and three ones decreased in the first trimester,the concentration of one metabolite increased and those of 20 decreased in the second trimester,as well as the levels of five metabolites increased and two decreased in the third *** false discovery rate correction,the levels of valine and 5-acetamidovalerate in GDM group significantly increased in the first trimester,the levels of 1-methylguanine and 1,3-dihydro-(2 H)-indol-2-one significantly decreased in the second trimester and three metabolites(threonine,OH-octanedioyl-carnitine and pimelylcarnitine)increased and N-acetyltryptophan decreased in the third trimester,*** metabolites,such as pantothenic acid and threonine,had significant interaction effects between gestational stage(different trimester)and group(GDM or control).The differential metabolites were involved in“tryptophan metabolism”,“purine metabolism”,“valine,leucine and isoleucine degradation”and other *** findings may provide insights into further pathogenesis study of GDM.

关键词： Gestational diabetes mellitus Non-targeted metabolomics Dynamic metabolic profile Maternal urine high-resolution mass spectrometry

Driving efficiency in a high-throughput metabolic stability assay through a generic high-resolution accurate mass method and automated data mining

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Protein & Cell 2011年第8期2卷 680-688页

作者： Wenqing Shui Song Lin Allen Zhang Yan Chen Yingying Huang Mark Sanders College of Life Sciences Nankai UniversityTianjin 300071China high-Throughput Molecular Drug Discovery Center Tianjin Joint Academy of Biotechnology and MedicineTianjin 300074China Metabolism&Pharmacokinetics NovartisEmeryvilleCA 94608USA Thermo Fisher Scientific San JoseCA 95134USA

Improving analytical throughput is the focus of many quantitative workflows being developed for early drug *** drug candidate screening,it is common practice to use ultra-high performance liquid chromatography(U-HPLC)coupled with triple quadrupole mass *** approach certainly results in short analytical run time;however,in assessing the true throughput,all aspects of the workflow needs to be considered,including instrument optimization and the necessity to re-run samples when information is *** we describe a high-throughput metabolic stability assay with a simplified instrument set-up which significantly improves the overall assay *** addition,as the data is acquired in a non-biased manner,high information content of both the parent compound and metabolites is gathered at the same time to facilitate the decision of which compounds to proceed through the drug discovery pipeline.

关键词： metabolic stability high-resolution mass spectrometry accurate mass ultra-high performance liquid chromatography