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Analysis of gc×gc fingerprints from medicinal materials using a novel contour detection algorithm:A case of Curcuma wenyujin

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Journal of Pharmaceutical Analysis 2024年第4期14卷 542-551页

作者： Xinyue Yang Yingyu Sima Xuhuai Luo Yaping Li Min He Department of Pharmaceutical Engineering School of Chemical EngineeringXiangtan UniversityXiangtanHunan411105China Molecular Science and Biomedicine Laboratory(MBL) State Key Laboratory of Chemo/Biosensing and ChemometricsCollege of Chemistry and Chemical EngineeringAptamer Engineering Center of Hunan ProvinceHunan UniversityChangsha410082China Department of Quality Control Xiangtan Central HospitalXiangtanHunan411100China

This study introduces an innovative contour detection algorithm,PeakCET,designed for rapid and efficient analysis of natural product image fingerprints using comprehensive two-dimensional gas chromatogram(gc×gc).This method innovatively combines contour edge tracking with affinity propagation(AP)clustering for peak detection in gc×gc fingerprints,the first in this *** edge tracking signif-icantly reduces false positives caused by“burr”signals,while AP clustering enhances detection accuracy in the face of false *** efficacy of this approach is demonstrated using three medicinal products derived from Curcuma *** not only performs contour detection but also employs inter-group peak matching and peak-volume percentage calculations to assess the compositional similarities and differences among various ***,this algorithm compares the gc×gc fingerprints of Radix/Rhizoma Curcumae Wenyujin with those of products from different botanical *** findings reveal that genetic and geographical factors influence the accumulation of secondary metabolites in various plant *** sample exhibits unique characteristic components alongside common ones,and vari-ations in content may influence their therapeutic *** research establishes a foundational data-set for the quality assessment of Curcuma products and paves the way for the application of computer vision techniques in two-dimensional(2D)fingerprint analysis of gc×gc data.

关键词： gc×gc Image fingerprints Contour detection Clustering of mass spectra Curcuma products

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Optimum gas linear velocities in both dimensions in comprehensive two-dimensional gas chromatography（gc×gc） systems

Optimum gas linear velocities in both dimensions in comprehe...

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30th International Symposium on Capillary Chromatography、4th gc×gc Symposium、16th National Symposium and Exhibition on Chromatography,i.e. 1st Dalian International Symposium and Exhibition on Chromatography

作者： Mondello,L. Tranchida,P. Casilli,A. Dugo,P. Dugo,G. Dipartimento Farmaco-chimico Facoltà di Farmacia University of MessinaViale Annunziata-1-98168MessinaItaly Dipartimento Farmaco-chimico Facoltà di Farmacia University of MessinaViale Annunziata-1-98168MessinaItaly Dipartimento Farmaco-chimico Facoltà di Farmacia University of MessinaViale Annunziata-1-98168MessinaItaly Dipartimento di Scienze degli Alimenti e dell’Ambiente Facoltà di Scienze University of MessinaSalita Sperone-1-98166-MessinaItaly Dipartimento Farmaco-chimico Facoltà di Farmacia University of MessinaViale Annunziata-1-98168MessinaItaly

＜正＞Comprehensive two-dimensional gas chromatography（gc×gc）may be considered one of the most revolutionary inventions in the gc *** gc separations are generally carried out on two capillaries connected in series,with different internal diameters and *** modulation process is usually achieved with a cryogenic modulator located at the head of the secondary *** a wide series of impressive gc×gc separations have been reported,demonstrating the enhanced resolving power of this technique,it may be affirmed that its full potential is not always *** literature-reported 2D chromatograms are characterized by analyte bands containing closely-eluting or overlapping compounds,with a great deal of unexploited and available chromatographic *** of the reasons behind this negative aspect is related to the traditional long conventional+short micro-bore column gc×gc configuration,which generates much higher than optimum gas linear velocities in the second dimension,causing substiantial losses in efficiency.

关键词： Comprehensive two-dimensional gas chromatography gc×gc Gas linear velocity

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Qualitative analysis of leachable compounds from creosote treated railway wood sleepers by gc×gc-NPD and gc×gc/TOFMS

Qualitative analysis of leachable compounds from creosote tr...

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作者： Mateus,E.P. Gomes Da Silva,M.D.R. Marriott,p.J. Paiva,M.R GUECKO-DCEA Faculdade de Ciências e Tecnologia-UNL 2829-516 CaparicaPortugal REQUIMTE Faculdade de Ciências e Tecnologia UNLQuinta da Torre 2829-516 CaparicaPortugal ACROSS Department of Applied Chemistry RMITUniversityGPO Box 2476V Melbourne Victoria 3001Australia GUECKO-DCEA Faculdade de Ciências e Tecnologia-UNL 2829-516 CaparicaPortugal

＜正＞Creosote（CAS #8001-58-9）,a distillation product of coal tar,is a thick,oily liquid,amber to black in colour, and is one of the most widely used wood *** 300 chemicals have been identified in creosote, but there may be as many as 10000 other chemicals in the *** majority of these identified chemicals have been associated with harmful health *** nature,creosote treated wood are usually placed at open air and therefore in direct contact with water（submerged and overwater structures）,rainwater and the water contained in the soil（poles or sleepers）.Creosote components from treated wood,can leach into the immediate environment,and promote harmful effects to biota and the *** chemical characterization on the aqueous extracts obtained from wood treated with creosote is an important tool to evaluate the leaching behavior of creosote compounds from treated wood and their potential *** the resulting data and information can be used in environmental forensics applications and environmental risk assessment studies and be applied for optimization of remediation techniques such as the electrodialytic remediation,an emerging technique that uses a low-level direct current as the“cleaning agent”,for removal of contaminants from polluted matrices.

关键词： Creosote PAH N,S,O-Heterocycles gc×gc Leachable fraction

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Use of comprehensive two-dimensional gas chromatography （gc×gc） to improve simulated distillation analyses in the petroleum industry.

Use of comprehensive two-dimensional gas chromatography （GC...

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作者： Bord,N. Manuelli,p. TOTAL France Research Center of Gonfreville Analyses DepartmentGas chromatography laboratoryPo Box 2776700 Harfleur-France TOTAL France Refining and Marketing Research 51 Esplanade du Général de GaulleTour GaliléeLa Défense 1092907 PARIS LA DEFENSE Cedex-France

＜正＞Simulated distillation（SimDis）analysis is the determination of the boiling range distribution of petroleum *** method is widely used in the petroleum industry because it replaces time consuming and large volum... 详细信息

关键词： gc×gc Simulated distillation Petroleum industry

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Environmental levels and toxicological potencies of a novel mixed halogenated carbazole

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Emerging Contaminants 2016年第3期2卷 166-172页

作者： Miren Pena-Abaurrea Matthew Robson Sri Chaudhuri Nicole Riddell Robert McCrindle Brock Chittim Robert Parette Un-Ho Jin Stephen Safe David Poirier Ralph Ruffolo Richard Dyer Rachael Fletcher Paul A..Helm Eric J.Reiner Department of Analysis CEPSA Research CenterAlcala de Henares28805Spain Department of Chemistry University of TorontoTorontoONM5S 3H6Canada Ontario Ministry of the Environment and Climate Change TorontoONM9P 3V6Canada Conservation Ontario NewmarketONL3Y 2P5Canada Department of Chemistry Brock UniversitySt.CatharinesONL2S 3A1Canada Wellington Laboratories Inc. GuelphONN1G 3M5Canada Department of Chemistry University of GuelphGuelphONN1G 2W1Canada Matson&Associates Inc.State CollegePA16801USA Veterinary Medicine&Biomedical Sciences Texas A&M UniversityTexasTX77843e4461USA Ministry of Northern Development and Mines SudburyONP3E 6B5Canada School of the Environment University of TorontoONM5S 3EBCanada

The present work involves an extensive analytical and toxicological description of a recently identified mixed halogenated carbazole found in sediment samples,1,8-dibromo-3,6-dichloro-9H-carbazole(BCCZ).Concentrations and the relative effect potency(REP)were calculated for the target BCCZ in a set of stream sediments collected in 2008 in Ontario,*** levels calculated for BCCZ as compared to those previously assessed for legacy persistent organic pollutants(POPs)in the same samples revealed a significant contribution of BCCZ to the total organic chemical contamination(<1%e95%;average 37%).The corresponding dioxin toxic equivalencies(TEQs)of BCCZ in the sediment extracts were estimated from experimental REP *** experimental data presented supports the classification of this emerging halogenated chemical as a contaminant of emerging environmental *** potential emission sources could not be identified,this study highlights the importance of on-going research for complete characterization of halogenated carbazoles and related compounds.

关键词： Halogenated carbazoles Levels gc×gc REP TEQ Dioxin-like Risk assessment Regulation

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基于全二维气相色谱-高分辨质谱的中间馏分油分子组成表征研究

基于全二维气相色谱-高分辨质谱的中间馏分油分子组成表征研究

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2018年中国质谱学术大会（CMSC2018）

作者：马晨菲肖占敏彭兴中国石油天然气股份有限公司石油化工研究院赛默飞世尔科技(中国)有限公司

在原油常压加工过程中,除常压塔顶汽油和塔底重油以外的测线馏分,称为中间馏分油。中间馏分油包括煤油和柴油馏分,是生产航空煤油和车用柴油的原料。一般认为馏程范围在180℃-365℃之间,由不同的碳氢化合物组成,包括烷烃、环烷烃、烯烃... 详细信息

在原油常压加工过程中,除常压塔顶汽油和塔底重油以外的测线馏分,称为中间馏分油。中间馏分油包括煤油和柴油馏分,是生产航空煤油和车用柴油的原料。一般认为馏程范围在180℃-365℃之间,由不同的碳氢化合物组成,包括烷烃、环烷烃、烯烃和芳烃等大量烃类化合物,也包括含硫、氮等杂原子化合物。烃类化合物尤其是芳烃,是油品非常重要的质量指标[1]。而杂原子化合物,则与环境污染、油品稳定性有密切关系[2]。中间馏分油组成十分复杂,常规气相色谱或液相色谱方法只能获得它们的族组成信息[3],无法得到例如碳数分布规律等更精确的信息。全二维气相色谱(gc×gc)是一种非常适合分离和鉴定复杂混合物(例如石油产品)的色谱技术[4]。通过正交色谱柱系统,实现了结构分离。在第一维非极性柱中,主要基于待测物的挥发性进行分离,而在第二维极性柱中,主要依据化合物极性的差异分离。因此在色谱的二维平面上,可以同时获得沸点和极性双重信息,但是仅仅依靠色谱的分离,无法获得化合物准确的结构信息。早期与gc×gc联用的质谱为低分辨率的飞行时间质谱,数据采集速度虽能满足分析需求,但在化合物定性能力上仍有不足。Orbitrap MS高分辨质谱是一种高灵敏度和高分辨率的质量分析仪器,可为被分离的化合物提供准确的质量和结构信息[5]。同时针对复杂基质,可有效屏蔽干扰,提高检测效果;对于痕量物质,其高灵敏度有助于物质的检出并提供准确的定性分析信息。在本工作中,Orbitrap MS高分辨质谱首次与全二维气相色谱结合,并用于中间馏分油组成研究。结合化合物的二维柱保留时间和质谱提供的精确定性信息,不仅可以获得链烷烃,环烷烃,芳烃等烃类化合物信息及其碳数分布结果;通过质谱的高分辨率和高灵敏度,也发现了一些低含量杂环化合物的信息。

关键词： Orbitrap MS gc×gc 中间馏分油烃组成

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Determination of PAHs in atmospheric size-resolved particles by direct thermal desorption and comprehensive two dimensional gas chromatography coupled to quadrupole mass spectrometer

Determination of PAHs in atmospheric size-resolved particles...

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作者： leda,T. Ochiai,N. Sasamoto,K. Fushimi,A. Hasegawa,S. Tanabe,K. Kobayashi,S. GERSTEL K.K. 2-13-18NakaneMeguro-kuTokyo 152-0031Japan GERSTEL K.K. 2-13-18NakaneMeguro-kuTokyo 152-0031Japan GERSTEL K.K. 2-13-18NakaneMeguro-kuTokyo 152-0031Japan National Institute for Environmental Studies 16-2OnogawaTsukuba 305-8506Japan National Institute for Environmental Studies 16-2OnogawaTsukuba 305-8506Japan National Institute for Environmental Studies 16-2OnogawaTsukuba 305-8506Japan National Institute for Environmental Studies 16-2OnogawaTsukuba 305-8506Japan

＜正＞Polycyclic aromatic hydrocarbons（PAHs）in atmospheric particles have received increased attention because some of these compounds have some potential to cause health ***,particle matters less than 100 nanometers in diameter are thought to pose the greatest health risk because such small particles can reach deeply into the ***,quantification of size-resolved particles is important to determine their toxicity ***,sample amount of size-resolved particles is generally very sma11（μg level）so that highly sensitive analysis is essential.

关键词： KEY WORDS gc×gc Direct thermal desorption PAHs Quadrupole mass spectrometer Atmospheric size-resolved particles

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Understanding and improving the trapping and release efficiency of cryogenic modulation in comprehensive two-dimensional gc

Understanding and improving the trapping and release efficie...

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作者： Philip J.Marriott Alain Chaintreau Frederic Begnaud Paul D.Morrison Australian Centre for Research on Separation Science RMIT University GPO Box 2476VMelbourne 3001Australia Analysis ＆ Perception Firmenich SA Route des Jeunes 1CH-1211 Geneva 8Switzerland Analysis ＆ Perception Firmenich SA Route des Jeunes 1CH-1211 Geneva 8Switzerland Australian Centre for Research on Separation Science RMIT University GPO Box 2476VMelbourne 3001Australia

＜正＞Because of its essential role,the modulator is the most critical part of a gc×gc *** has been reported that a number of trapping anomalies have been observed during cryogenic modulation,however,few of these have appeared in the *** of these include the appearance of ‘double spots’for a single compound where more than one spot occurs at the same first dimension time,but different second dimension times in the 2D gc×gc *** will complicate quantification-and identification of compounds- ***,it has been observed that peaks might not be effectively ‘released’from the trapping region during the heating stage if the cooling is re-applied too quickly,or is too *** leads to extended bands within the 2D ***,any effect that leads to peak‘smearing’or a peak to be anything but a tight spot in the 2D space will be of *** improve the trapping and release capabilities of the longitudinally modulated cryogenic system（LMCS）,a number of different approaches have been investigated that modify the way the cryogenic process is applied,and to alter delay times between modulator *** were conducted using a range of temperature-modified operations,including ramped modulator temperature,constant oven/modulator temperature differential,and various constant modulator temperatures during analysis,for a range of different samples.

关键词： gc×gc Cryogenic modulation Cryogenic trapping Peak width

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Analisys of diterpene acids in Pinus Spp needles by comprehensive gas chromatography and mass spectrometry

Analisys of diterpene acids in Pinus Spp needles by comprehe...

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作者： Mateus,E.P. Gomes Da Silva,M.D.R. Marriott,P.J Ribeiro,A.B. DCEA Faculdade de Ciências e Tecnologia-UNL 2829-516 CaparicaPortugal REQUIMTE Faculdade de Ciências e Tecnologia UNLQuinta da Torre 2829-516 CaparicaPortugal ACROSS Department of Applied Chemistry RMITUniversityGPO Box 2476V Melbourne Victoria 3001Australia DCEA Faculdade de Ciências e Tecnologia-UNL 2829-516 CaparicaPortugal

＜正＞Diterpene acids are a significant component of conifer oleoresin,a viscous mixture of terpenoids composed of monoterpenoids,sesquiterpenoids and diterpenes.

关键词： Pinus spp Diterpene acids gc×gc MS

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平阴玫瑰香气研究

平阴玫瑰香气研究

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作者：王亚萍上海应用技术大学

学位级别：硕士

本论文主要对山东平阴玫瑰精油香气成分和特征香气成分进行定性定量研究。运用气相色谱技术(gc)建立并验证平阴玫瑰精油的分析方法,借助于气相色谱-质谱联用技术(gc-MS)在最佳条件下对不同年份的油样和活体、离体鲜花香气成分进行检测,... 详细信息

本论文主要对山东平阴玫瑰精油香气成分和特征香气成分进行定性定量研究。运用气相色谱技术(gc)建立并验证平阴玫瑰精油的分析方法,借助于气相色谱-质谱联用技术(gc-MS)在最佳条件下对不同年份的油样和活体、离体鲜花香气成分进行检测,应用气相色谱-闻香技术(gc-O)稀释法、gc-MS结合二维中心切割气相色谱技术(MDgc)确定平阴玫瑰精油特征香气成分,借助于全二维气相色谱技术(gc×gc)对平阴玫瑰精油进行全面、深入地分析。对影响色谱分离的主要因素进行优化得到最佳分析方法为:色谱柱HP-INNOWAX,长度60 m,内径0.25 mm,涂层厚度0.25μm,初始温度80℃,保持5 min,以2℃/min的速率升至220℃,保持20 min,柱流速0.5 ***-1,进样量0.2μL,分流比为100/1,检测器FID。分析方法验证表明:方法检测限、检出限低,检测限为1.13 μg/L、检出限为3.58 μg/L,重复性和回收率较好,重复性实验得到峰面积RSD小于10.74%,回收率范围在87.49%和116.82%之间,说明该方法可以用于平阴玫瑰精油微量香气成分精确定性定量分析。gc-O-MS结合二维中心切割气相色谱得到平阴玫瑰精油较关键的特征香气成分(FD≥64)29种:顺式-玫瑰醚、γ-杜松烯、香茅醇、橙花醇、丁香酚、1,4-胡萝卜二烯醛、2-十一烷酮、乙酸香茅酯、乙酸香叶酯、α-法呢烯、香叶醇、2-十三醇、苯乙醇、α-蒎烯、己醛、β-藻烯、马鞭草烯、反罗勒烯、2-庚醇、1-己醇、2,6-二甲基-6-(4-甲基-3-戊烯基)-双环[3.1.1]庚-2-烯、甲酸香茅酯、桃金娘烯醛、2-十一醇、2-十四碳烯、甜没药烯氧化物B、3,7-二甲基-6-辛烯酸、8-甲氧基苯并[1,2-B:5,4-B’]二呋喃-2-羧酸甲酯、己二酸二(2-乙基己)酯;通过二维中心切割气相色谱确定了两种重要特征香气成分:beta-桉叶醇、依兰烯醛。在选定色谱条件下,gc-MS定性2016年平阴玫瑰精油香气成分76种,对近三年油样定性定量分析,得到36种代表性组分,确定7种特征性组分为:香叶醇、橙花醇、甲基丁香酚、1,4-胡萝卜二烯醛、玫瑰醚、beta-桉叶醇、依兰烯醛;确定12种代表性和特征性组分:玫瑰醚、芳樟醇、乙酸香茅酯、香茅醇、橙花醇、乙酸苯乙酯、香叶醇、苯乙醇、甲基丁香酚、二十一烷、丁香酚、二十三烷。同时,按照国家标准中有关规定测得平阴玫瑰精油理化性质如下:色状:淡黄色液体;香气:具有玫瑰花香。相对密度(25℃/25℃)为0.895-0.898;折光指数(25℃)为1.469 6-1.472 2;旋光度(25℃)为-7°-13 °;冻点为 12℃-23℃。酯值为 7-24。借助于全二维气相色谱技术对平阴玫瑰精油进行定性定量研究,得到信噪比大于500的组分629种,其中正向和反相匹配度均大于800的香气成分有205种,主要包括萜烯类52种,醇类49种,酯类25种,醛类21种,烯烃类19种,酮类17种,烷烃类12种,酚类3种,醚类2种,酸和其他物质5种,充分显示出全二维气相色谱技术在复杂样品定性分析中的优越性。研究了玫瑰花由活体状态、离体状态到玫瑰精油转变时其香气变化规律:在三种状态转化过程中,玫瑰的头香成分α-蒎烯、橙花醇、苯乙醇含量呈现下降趋势;β-月桂烯、香茅醇含量呈现先上升后下降的趋势,即在离体鲜花中含量最高;氧化玫瑰、芳樟醇、乙酸香茅酯、甲基丁香酚、丁香酚含量逐渐升高,在三种状态改变时发生香气物质的运输和转化。

关键词：平阴玫瑰精油 gc-O MDgc 代表性和特征香气组分 gc×gc

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