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HDpairFinder:A data processing platform for hydrogen/deuterium isotopic labeling-based nontargeted analysis of trace-level amino-containing chemicals in environmental water

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journal of Environmental Sciences 2024年第2期136卷 583-593页

作者： Tingting Zhao Kristin Carroll Caley B.Craven nicholas j.p.wawryk.shipei xing jian Guo xing-Fang Li Tao Huan Department of Chemistry Faculty of ScienceUniversity of British ColumbiaVancouver Campus2036 Main MallVancouverBritish ColumbiaV6T 1Z1Canada Division of Analytical and Environmental Toxicology Department of Laboratory Medicine and PathologyFaculty of Medicine and DentistryUniversity of AlbertaEdmontonAlberta T6G 2G3Canada

The combination of hydrogen/deuterium(H/D)formaldehyde-based isotopic methyl labeling with solid-phase extraction and high-performance liquid chromatography–high resolution mass spectrometry(HpLC-HRMS)is a powerful analytical solution for nontargeted analysis of trace-level amino-containing chemicals in water *** the huge amount of chemical information generated in HpLC-HRMS analysis,identifying all possible H/Dlabeled amino chemicals presents a significant challenge in data *** address this,we designed a streamlined data processing pipeline that can automatically extract H/D-labeled amino chemicals from the raw HpLC-HRMS data with high accuracy and ***,we developed a cross-correlation algorithm to correct the retention time shift resulting from deuterium isotopic effects,which enables reliable pairing of H-and D-labeled ***,we implemented several bioinformatic solutions to remove false chemical features generated by in-source fragmentation,salt adduction,and natural13C ***,we used a data mining strategy to construct the AMINES library that consists of over 38,000 structure-disjointed primary and secondary amines to facilitate putative compound ***,we integrated these modules into a freely available R program,*** rationale of each module was justified and its performance tested using experimental H/D-labeled chemical standards and authentic water *** further demonstrated the application of HDpairFinder to effectively extract N-containing contaminants,thus enabling the monitoring of changes of primary and secondary N-compounds in authentic water *** is a reliable bioinformatic tool for rapid processing of H/D isotopic methyl labeling-based nontargeted analysis of water samples,and will facilitate a better understanding of N-containing chemical compounds in water.

关键词： Isotope labeling Nontargeted analysis Reactive N-compounds HpLC-HRMS Source water

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New methods for identification of disinfection byproducts of toxicological relevance: progress and future directions

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journal of Environmental Sciences 2021年第1期33卷 151-159页

作者： nicholas j.p.wawryk Caley B.Craven Lindsay K.jmaiff Blackstock xing-Fang Li Division of Analytical and Environmental Toxicology Department of Laboratory Medicine and PathologyFaculty of Medicine and DentistryUniversity of AlbertaEdmontonABT6G 2G3Canada

Disinfection byproducts(DBps)represent a ubiquitous source of chemical exposure in disinfected *** over 700 DBps have been identified,the drivers of toxicity remain poorly ***,ever evolving water treatment practices have led to a continually growing list of *** of analytical technologies have enabled the identification of new classes of DBps and the quantification of these chemically diverse sets of *** we summarize advances in new workflows for DBp analysis,including sample preparation,chromatographic separation with mass spectrometry(MS)detection,and data *** aid in the selection of techniques for future studies,we discuss necessary considerations for each step in the *** review focuses on how each step of a workflow can be optimized to capture diverse classes of DBps within a single ***,we highlight new MS-based approaches that can be powerful for identifying novel DBps of toxicological *** discuss current challenges and provide perspectives on future research directions with respect to studying new DBps of toxicological *** analytical technologies continue to advance,new strategies will be increasingly used to analyze complex DBps produced in different treatment processes with the aim to identify potential drivers of toxicity.

关键词： Water disinfection byproducts(DBps) Emerging contaminants Mass spectrometry Chromatography Nontargeted analysis Toxicity drivers

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Neurotoxicity and transcriptome changes in embryonic zebrafish induced by halobenzoquinone exposure

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journal of Environmental Sciences 2022年第7期34卷 129-140页

作者： Xue Yang Chang Wang Lihua Yang Qi Zheng Qiongyu Liu nicholas j.p.wawryk xing-Fang Li Hubei Key Laboratory of Environmental and Health Effects of persistent Toxic Substances School of Environment and HealthJianghan UniversityWuhan 430056China Division of Analytical and Environmental Toxicology Department of Laboratory Medicine and PathologyFaculty of Medicine and DentistryUniversity of AlbertaEdmontonAlbertaT6G 2G3Canada South China Sea Bio-Resource Exploitation and Utilization Collaborative Innovation Center Guangdong Provincial Key Laboratory of Marine Resources and Coastal EngineeringSchool of Marine SciencesSun Yat-Sen UniversityZhuhai 519082China

Halobenzoquinones(HBQs) are emerging disinfection byproducts(DBps) with a widespread presence in drinking water that exhibit much higher cytotoxicity than regulated DBps. However, the developmental neurotoxicity of HBQs has not been studied in vivo. In this work, we studied the neurotoxicity of HBQs on zebrafish embryos, after exposure to varying concentrations(0-8 μmol/L) of three HBQs, 2,5-dichloro-1,4-benzoquinone(2,5-DCBQ), 2,6-dichloro-1,4-benzoquinone(2,6-DCBQ), and 2,5-dibromo-1,4-benzoquinone(2,5-DBBQ) for 4 to 120 hr post fertilization(hpf). HBQ exposure significantly decreased the locomotor activity of larvae, accompanied by significant reduction of neurotransmitters(dopamine and γ-aminobutyric acid) and acetylcholinesterase activity. Furthermore, the expression of genes involved in neuronal morphogenesis( gfap, α1-tubulin, mbp, and syn-2 α) were downregulated by 4.4-, 5.2-, 3.0-, and 4.5-fold in the 5 μmol/L 2,5-DCBQ group and 2.0-, 1.6-, 2.1-, and 2.3-fold in the 5 μmol/L 2,5-DBBQ group, respectively. Transcriptomic analysis revealed that HBQ exposure affected the signaling pathways of neural development. This study demonstrates the significant neurotoxicity of HBQs in embryonic zebrafish and provides molecular evidence for understanding the potential mechanisms of HBQ neurotoxicity.

关键词： Disinfection byproducts Halobenzoquinone Neurotoxicity Zebrafish embryos

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A failure criterion for shale considering the anisotropy and hydration based on the shear slide failure model

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International journal of Mining Science and Technology 2023年第4期33卷 447-462页

作者： Qiangui Zhang Bowei Yao Xiangyu Fan Yong Li nicholas Fantuzzi Tianshou Ma Yufei Chen Feitao Zeng xing Li Lizhi Wang petroleum Engineering School Southwest Petroleum UniversityChengdu 610500China Department of Civil Geological and Mining EngineeringÉcole Polytechnique de MontréalMontreal H3T 1J4Canada State Key Laboratory of Oil and Gas Reservoir Geology and Exploitation Southwest Petroleum UniversityChengdu 610500China School of Geoscience and Technology Southwest Petroleum UniversityChengdu 610500China State Key Laboratory of Coal Mine Disaster Dynamics and Control Chongqing UniversityChongqing 400030China Department of Civil ChemicalEnvironmental and Materials EngineeringUniversity of BolognaBologna 40136Italy Department of Civil and Mineral Engineering University of TorontoToronto M5S 1A4Canada

A failure criterion fully considering the anisotropy and hydration of shale is essential for shale formation stability ***,a novel failure criterion for hydration shale is developed by using jaeger’s shear failure criterion to describe the anisotropy and using the shear strength reduction caused by clay minerals hydration to evaluate the *** failure criterion is defined with four parameters in jaeger’s shear failure criterion(S_(1),S_(2),a andφ),three hydration parameters(k,ω_(sh)andσ_(s))and two material size parameters(d and l0).The physical meanings and determining procedures of these parameters are *** accuracy and applicability of this failure criterion are examined using the published experimental data,showing a cohesive agreement between the predicted values and the testing results,R^(2)=0.916 and AAREp(average absolute relative error percentage)of 9.260%.The error(|D_(p)|)is then discussed considering the effects ofβ(angle between bedding plane versus axial loading),moisture content and confining pressure,presenting that|Dp|increases whenβis closer to 30°,and|D_(p)|decreases with decreasing moisture content and with increasing confining ***,|D_(p)|is demonstrated as being sensitive to S1and being steady with decrease in the data set whenβis 0°,30°,45°and 90°.

关键词： Shale Failure criterion Mechanical strength Shear slide failure Anisotropy Hydration

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氮素水平对茶树新梢叶片代谢谱及其昼夜变化的影响

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茶叶科学 2013年第6期33卷 491-499页

作者：杨亦扬马立锋黎星辉 R.George Ratcliffe nicholas j.Kruger 阮建云江苏省农业科学院园艺研究所江苏南京210014 中国农业科学院茶叶研究所浙江杭州310008 南京农业大学茶叶研究所江苏南京210095 Department of plant Sciences University of Oxford

茶树叶片中含有丰富的代谢产物,氨基酸、茶多酚和咖啡碱是决定茶叶品质的重要成分。本文结合基于1H-核磁共振(1H-NMR)的代谢组学非靶标分析与通过高效液相色谱法进行的定量靶标分析两种方法,比较白天和夜晚所取不同施氮水平的茶树新梢第... 详细信息

茶树叶片中含有丰富的代谢产物,氨基酸、茶多酚和咖啡碱是决定茶叶品质的重要成分。本文结合基于1H-核磁共振(1H-NMR)的代谢组学非靶标分析与通过高效液相色谱法进行的定量靶标分析两种方法,比较白天和夜晚所取不同施氮水平的茶树新梢第2叶的代谢产物差异,探讨了基于1H-NMR的代谢组学研究方法应用于茶叶品质成分形成机理研究的可行性。结果表明,白天和夜晚所取茶树新梢第2叶代谢组差异较大,可以显著分离,区分两个样本的主要组分为茶氨酸、葡萄糖和蔗糖,而不同施氮水平下茶树新梢第2叶代谢组没有显著差异。高效液相色谱定量分析的结果表明,施氮水平对主要游离氨基酸组分和儿茶素组分均有影响,且存在昼夜差别。

关键词：茶树施氮水平昼夜茶多酚氨基酸

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