期刊文献+
共找到114篇文章
< 1 2 6 >
每页显示 20 50 100
Software-aided detection and structural characterization of cyclic peptide metabolites in biological matrix by high-resolution mass spectrometry
1
作者 Ming Yao Tingting Cai +3 位作者 Eva Duchoslav Li Ma Xu Guo Mingshe Zhu 《Journal of Pharmaceutical Analysis》 SCIE CAS CSCD 2020年第3期240-246,共7页
Compared to their linear counterparts,cyclic peptides show better biological activities,such as antibacterial,immunosuppressive,and anti-tumor activities,and pharmaceutical properties due to their conformational rigid... Compared to their linear counterparts,cyclic peptides show better biological activities,such as antibacterial,immunosuppressive,and anti-tumor activities,and pharmaceutical properties due to their conformational rigidity.However,cyclic peptides could form numerous putative metabolites from potential hydrolytic cleavages and their fragments are very difficult to interpret.These characteristics pose a great challenge when analyzing metabolites of cyclic peptides by mass spectrometry.This study was to assess and apply a software-aided analytical workflow for the detection and structural characterization of cyclic peptide metabolites.Insulin and atrial natriuretic peptide(ANP)as model cyclic peptides were incubated with trypsin/chymotrypsin and/or rat liver S9,followed by data acquisition using TripleTOF?5600.Resultant full-scan MS and MS/MS datasets were automatically processed through a combination of targeted and untargeted peak finding strategies.MS/MS spectra of predicted metabolites were interrogated against putative metabolite sequences,in light of a,b,y and internal fragment series.The resulting fragment assignments led to the confirmation and ranking of the metabolite sequences and identification of metabolic modification.As a result,29 metabolites with linear or cyclic structures were detected in the insulin incubation with the hydrolytic enzymes.Sequences of twenty insulin metabolites were further determined,which were consistent with the hydrolytic sites of these enzymes.In the same manner,multiple metabolites of insulin and ANP formed in rat liver S9 incubation were detected and structurally characterized,some of which have not been previously reported.The results demonstrated the utility of software-aided data processing tool in detection and identification of cyclic peptide metabolites. 展开更多
关键词 Atrial natriuretic peptide Metabolism of cyclic peptide High resolution mass spectrometry INSULIN Software-aided data processing
下载PDF
Simultaneous detection of 22 mycotoxins in grape by QuEChERS and ultra-high-performance liquid chromatography coupled with quadrupole/orbitrap high-resolution mass spectrometry
2
作者 Meirong Cao Jing Wang +5 位作者 Mengtian Wang Xiaoxuan Yuan Xu Zhang Junzhan Ma Yan Zhang Qiang Li 《Journal of Future Foods》 2024年第4期369-375,共7页
To effectively assess the extent of the mycotoxin contamination of grapes,a method was developed to analyze 22 mycotoxins by ultra-high-performance liquid chromatography coupled with quadrupole/orbitrap high-resolutio... To effectively assess the extent of the mycotoxin contamination of grapes,a method was developed to analyze 22 mycotoxins by ultra-high-performance liquid chromatography coupled with quadrupole/orbitrap high-resolution mass spectrometry(UPLC-Q-Orbitrap HRMS).Samples were extracted and purified using the QuEChERS(quick,easy,cheap,effective,rugged,and safe)procedure.The extracts were separated on a BEH Shield C18 column(100 mm×2.1 mm,1.7μm),using methanol and water with 0.1%formic acid solution and 2 mmol/L ammonium acetate as the mobile phases.The quantification was performed according to a matrix-matched external standard method.There was a good linear relationship within the respective mass concentration ranges of 22 mycotoxins;the correlation coefficients were not less than 0.9981.The limit of quantification was 0.3-10.0μg/kg.Mycotoxin recovery ranged from 68.6%to 109.0%,with a relative standard deviation of 1.28%-12.80%.The method is simple,rapid,highly sensitive,and accurate,making it useful for screening grapes for common and emerging mycotoxins. 展开更多
关键词 Mycotoxins Ultra-high-performance liquid chromatography-quadrupole/orbitrap high-resolution mass spectrometry GRAPE
原文传递
A DATA ACQUISITION SYSTEM FOR ACCELERATOR MASS SPECTROMETRY
3
作者 张如菊 刘洪涛 +1 位作者 郭之虞 李坤 《Nuclear Science and Techniques》 SCIE CAS CSCD 1990年第3期149-155,共7页
A single and dual parameter data acquisition, ion beam measurements and control system for accelerator mass spectrometry is described. The system hardware has been constructed with the advantage of the lower cost and ... A single and dual parameter data acquisition, ion beam measurements and control system for accelerator mass spectrometry is described. The system hardware has been constructed with the advantage of the lower cost and higher reliability. It is provided with varieties of functions such as selecting acquisition mode carrying out the multiple display, analyzing data and especially viewing isometric spectrum at different directions. It can also be used for ordinary nuclear spectrum system. 展开更多
关键词 ACCELERATOR mass spectrometry (AMS) Single and dual parameter data ACQUISITION Nuclear spectrum ISOMETRIC display data analysis
下载PDF
Data Analysis for High Throughput Detection of 18 Phthalates in Textiles Based on High Resolution Mass Spectrometry
4
作者 QU Lianyi LUO Xin +5 位作者 NIU Zengyuan YE Xiwen ZHANG Li TANG Zhixu ZHANG Lin ZHU Ping 《Journal of Donghua University(English Edition)》 EI CAS 2019年第2期158-162,共5页
Liquid chromatography coupled to high resolution mass spectrometry(LC-HRMS)was used to establish a high throughput and sensitive method for 18 phthalic acid esters(PAEs)in textiles.The method was applied to screen PAE... Liquid chromatography coupled to high resolution mass spectrometry(LC-HRMS)was used to establish a high throughput and sensitive method for 18 phthalic acid esters(PAEs)in textiles.The method was applied to screen PAEs in 413 textile samples and 7 434 pieces of test data were analyzed.Further discussion was conducted about specific compounds,textile materials,detected value distribution and positive rate of samples.Twenty-nine percent of samples were detected with PAEs,and no samples were detected beyond regulations.Diisobutyl phthalate(DiBP),Dibutyl phthalate(DBP)and Di-2-ethylhexyl phthalate(DEHP)were detected with high frequency,and most samples were fabrics with coating and printing.This study can be used to reflect distribution of phthalate residues in textiles on the market and provide data support for risk assessment of PAEs for textile producers and consumers. 展开更多
关键词 high resolution mass spectrometry TEXTILE phthalic acid ESTERS PAES data analysis
下载PDF
Substance Identification in Anti-Doping Control by Means of Mass Spectrometry. Data Reduction and Decision Criteria
5
作者 Mats Larsson 《Journal of Analytical Sciences, Methods and Instrumentation》 2011年第2期19-24,共6页
A real doping case for which the national-level reviewing body deemed it probable that a misidentification of the national-level athlete’s sample occurred at the WADA accredited laboratory, thus making the athlete in... A real doping case for which the national-level reviewing body deemed it probable that a misidentification of the national-level athlete’s sample occurred at the WADA accredited laboratory, thus making the athlete in this case strictly anonymous, is used to discuss criteria for data reduction and tolerance windows in GC-MS and LC-MS/MS. Stricter criteria for data reduction would remedy the present ambiguities. 展开更多
关键词 Substance IDENTIFICATION ANTI-DOPING mass spectrometry data Reduction
下载PDF
High Resolution Mass Spectrometry Elucidation of Captopril’s Ozonation and Chlorination By-Products
6
作者 Frederico Jehar Oliveira Quintao Geraldo Celio Brandao +2 位作者 Silvana de Queiroz Silva Sergio Francisco Aquino Robson Jose de Cassia Franco Afonso 《American Journal of Analytical Chemistry》 2017年第4期264-279,共16页
The article evaluated the degradation of the captopril in aqueous solution after ozonation and chlorination. The process was continuously monitored focusing on the identification, mass spectrometry and elucidation of ... The article evaluated the degradation of the captopril in aqueous solution after ozonation and chlorination. The process was continuously monitored focusing on the identification, mass spectrometry and elucidation of its by-products by applying direct infusion and high performance liquid chromatography, electrospray ionization high resolution mass spectrometry, in the negative ion mode. The cytotoxicity of its by-products solutions were evaluated with 3-(4, 5-dimethylthiazol-2-yl)-2, 5-diphenyltetrazolium bromide (MTT) assay. It was observed through that after 30 min of ozonation and chlorination, there was complete oxidation of captopril, i.e., 100% removal efficiency. At these conditions, the rate of mineralization, by total organic carbon, was only 7.63% for ozonation and 6.40% for chlorination, evidencing the formation of degradation by-products. Ten captopril by-products were identified and their respective chemical structures elucidations are proposed. The treated samples and their by-products were nontoxic to HepG2 cells by MTT assay. 展开更多
关键词 CHLORINATION OZONATION CAPTOPRIL high-resolution mass spectrometry Liquid Chromatography Characterization of By-Products MTT Assay
下载PDF
Advances in intelligent mass spectrometry data processing technology for in vivo analysis of natural medicines
7
作者 CHEN Simian DAI Binxin +5 位作者 ZHANG Dandan YANG Yuexin ZHANG Hairong ZHANG Junyu LU Di WU Caisheng 《Chinese Journal of Natural Medicines》 SCIE CAS 2024年第10期900-913,共14页
Natural medicines(NMs)are crucial for treating human diseases.Efficiently characterizing their bioactive components in vivo has been a key focus and challenge in NM research.High-performance liquid chromatography-high... Natural medicines(NMs)are crucial for treating human diseases.Efficiently characterizing their bioactive components in vivo has been a key focus and challenge in NM research.High-performance liquid chromatography-high-resolution mass spectrometry(HPLC-HRMS)systems offer high sensitivity,resolution,and precision for conducting in vivo analysis of NMs.However,due to the complexity of NMs,conventional data acquisition,mining,and processing techniques often fail to meet the practical needs of in vivo NM analysis.Over the past two decades,intelligent spectral data-processing techniques based on various principles and algorithms have been developed and applied for in vivo NM analysis.Consequently,improvements have been achieved in the overall analytical performance by relying on these techniques without the need to change the instrument hardware.These improvements include enhanced instrument analysis sensitivity,expanded compound analysis coverage,intelligent identification,and characterization of nontargeted in vivo compounds,providing powerful technical means for studying the in vivo metabolism of NMs and screening for pharmacologically active components.This review summarizes the research progress on in vivo analysis strategies for NMs using intelligent MS data processing techniques reported over the past two decades.It discusses differences in compound structures,variations among biological samples,and the application of artificial intelligence(AI)neural network algorithms.Additionally,the review offers insights into the potential of in vivo tracking of NMs,including the screening of bioactive components and the identification of pharmacokinetic markers.The aim is to provide a reference for the integration and development of new technologies and strategies for future in vivo analysis of NMs. 展开更多
关键词 High-performance liquid chromatography–high-resolution mass spectrometry data-acquisition data-processing Artificial Intelligence Metabolomics
原文传递
Qualitative Analysis of A Sulfur-fumigated Chinese Herbal Medicine by Comprehensive Two-Dimensional Gas Chromatography and High-Resolution Time of Flight MassSpectrometry Using Colorized Fuzzy Difference Data Processing 被引量:4
8
作者 CAI Hao CAO Gang ZHANG Hong-yan 《Chinese Journal of Integrative Medicine》 SCIE CAS CSCD 2017年第4期261-269,共9页
To investigate the chemical transformation of volatile compounds in sulfur-fumigated Radix Angelicae Sinensis. A comprehensive two-dimensional gas chromatography (GCxGC) and high-resolution time-of-flight mass spectro... To investigate the chemical transformation of volatile compounds in sulfur-fumigated Radix Angelicae Sinensis. A comprehensive two-dimensional gas chromatography (GCxGC) and high-resolution time-of-flight mass spectrometry (HR-TOF/MS) with colorized fuzzy difference (CFD) method was used to investigate the effect of sulfur-fumigation on the volatile components from Radix Angelicae Sinensis. Twenty-five compounds that were found in sun-dried samples disappeared in sulfur-fumigated samples. Seventeen volatile components including two sulfur-containing compounds were newly generated for the first time in volatile oils of sulfur-fumigated Radix Angelicae Sinensis. The strategy can be successfully applied to rapidly and holistically discriminate sun-dried and sulfur-fumigated Radix Angelicae Sinensis. GCxGC-HR-TOF/MS based CFD is a powerful and feasible approach for the global quality evaluation of Radix Angelicae Sinensis as well as other herbal medicines. 展开更多
关键词 Radix Angelicae Sinensis comprehensive two-dimensional gas chromatography and high-resolution time-of-flight mass spectrometry colorized fuzzy difference volatile components
原文传递
基于电子鼻与GC-MS融合技术的优质红茶和缺陷红茶香气品质评价
9
作者 王立磊 杨艳芹 +6 位作者 谢佳灵 缪伊雯 王启威 江用文 邓余良 童华荣 袁海波 《食品科学》 EI CAS CSCD 北大核心 2024年第2期274-282,共9页
依据专家感官审评结果将14个红茶样本按香气品质的优劣划分为优质红茶与缺陷红茶2组,基于快速气相电子鼻(fast gas chromatography-electronic-nose,GC-E-Nose)和气相色谱-质谱(gas chromatography-mass spectrometry,GC-MS)融合技术结... 依据专家感官审评结果将14个红茶样本按香气品质的优劣划分为优质红茶与缺陷红茶2组,基于快速气相电子鼻(fast gas chromatography-electronic-nose,GC-E-Nose)和气相色谱-质谱(gas chromatography-mass spectrometry,GC-MS)融合技术结合多元统计分析对2组茶样进行判别分析,筛选影响两类茶样分类的关键差异组分。结果显示:GC-E-Nose(44维)和GC-MS(73维)相融合可以得到117维融合数据集,用其建立的正交偏最小二乘判别分析模型可以实现两类红茶的准确分类,其模型解释能力和预测能力(R_(Y)^(2)=0.976,Q^(2)=0.959)较单一的GC-E-Nose或GC-MS数据模型更优。基于变量投影重要性>1.6和P<0.05双变量原则,共筛选出二甲基硫醚(B3、B25)、β-紫罗酮(A59)、(3E)-4,8-二甲基壬-1,3,7-三烯(A20)、二氢猕猴桃内酯(A64)、芳樟醇(A17)、苯乙醇(A19)、δ-辛内酯(A41)和γ-壬内酯(A45)8个关键香气组分对分类起重要作用。研究结果表明,GC-E-Nose与GC-MS融合技术可以实现缺陷红茶和优质红茶的快速、准确分类,该方法可作为传统感官审评方法的补充,为红茶品质控制和质量提升提供技术支撑。 展开更多
关键词 信息融合技术 红茶 香气 快速气相电子鼻 气相色谱-质谱
下载PDF
基于质谱熵的小分子化合物相似性计算方法研究
10
作者 吴丽萍 向诚 +1 位作者 张海强 李勇 《北京化工大学学报(自然科学版)》 CAS CSCD 北大核心 2024年第4期115-124,共10页
在二级质谱(MS2)数据检索中,通常利用质谱数据之间的相似性进行检索。针对质谱数据相似性计算中数据不整齐导致的检索效率和准确性不高以及商用软件相似性计算方法单一的问题,研究提出了“拼接填充”与“匹配填充”两种MS2数据对齐方法... 在二级质谱(MS2)数据检索中,通常利用质谱数据之间的相似性进行检索。针对质谱数据相似性计算中数据不整齐导致的检索效率和准确性不高以及商用软件相似性计算方法单一的问题,研究提出了“拼接填充”与“匹配填充”两种MS2数据对齐方法,并基于信息熵采用质谱熵相似性计算方法进行相似性检索。首先对归一化后的原始质谱数据进行特征提取,保留能突出质谱数据特征的数据,再分别采用两种数据对齐方法对质谱数据进行预处理;然后基于信息熵方法,分别计算未知质谱与已知质谱混合后的虚拟质谱与两者质谱的熵差,获得未知质谱与已知质谱的相关系数即相似性;最后选择小分子化合物的质谱数据集进行实例验证。结果表明:两种质谱数据预处理方法能够解决相似性计算中质谱长度不等的问题,基于质谱熵的相似性计算方法稳定且结果可靠,适用于小分子化合物的相似性检索,同时也为商用软件的谱图相似性计算提供了新的方案。 展开更多
关键词 小分子化合物 相似性计算 二级质谱数据 信息熵 质谱熵
下载PDF
深度学习在质谱成像数据分析中的应用研究进展
11
作者 黄冬冬 刘心昱 许国旺 《色谱》 CAS CSCD 北大核心 2024年第7期669-680,共12页
质谱成像(MSI)是一种用于表征化合物空间分布特征的方法。随着采集方式的多样化发展和灵敏度等的不断提高,该方法产生的数据总量和分析复杂度呈指数增长,给数据后处理带来了诸多挑战。深度学习(DL)是一种在数据分析和图像识别中广泛应... 质谱成像(MSI)是一种用于表征化合物空间分布特征的方法。随着采集方式的多样化发展和灵敏度等的不断提高,该方法产生的数据总量和分析复杂度呈指数增长,给数据后处理带来了诸多挑战。深度学习(DL)是一种在数据分析和图像识别中广泛应用的强大工具,对于质谱成像数据分析具有巨大潜力。本文综述了深度学习在质谱成像数据分析中的研究现状、应用进展和面临的挑战,重点涵盖数据预处理、图像重构、聚类分析和多模式融合4个核心阶段;还列举说明了深度学习与质谱成像技术相结合在肿瘤区域划分和亚型诊断等研究中的高效应用。本综述对该研究方向未来的发展趋势进行了展望,旨在促进人工智能与质谱分析更好的结合。 展开更多
关键词 质谱成像 深度学习 神经网络 数据分析
下载PDF
定量磷酸化蛋白质组解析17β-雌二醇致死效应的细胞调控过程
12
作者 李亚楠 刘晓艳 +3 位作者 王䶮 刘震 叶明亮 汪海林 《色谱》 CAS CSCD 北大核心 2024年第4期333-344,共12页
17β-雌二醇(E2)是人体内一种重要的内分泌激素,在生理浓度下(0.2~1.0 nmol/L)对生殖系统、乳腺等靶器官的生长发育起着重要的调节作用。但很多研究表明,高剂量(μmol/L~mmol/L)的E2能够诱导肿瘤组织消退和细胞凋亡,其具体调控机制尚不... 17β-雌二醇(E2)是人体内一种重要的内分泌激素,在生理浓度下(0.2~1.0 nmol/L)对生殖系统、乳腺等靶器官的生长发育起着重要的调节作用。但很多研究表明,高剂量(μmol/L~mmol/L)的E2能够诱导肿瘤组织消退和细胞凋亡,其具体调控机制尚不明确。本工作聚焦于高剂量(μmol/L)的E2致死效应,首先分析了μmol/L水平的E2对HeLa细胞表型的影响,发现在1~10μmol/L下E2以浓度依赖的形式抑制HeLa细胞增殖,并诱导HeLa细胞发生死亡,其中,用5μmol/L E2处理2天后可使约74%的HeLa细胞增殖受到抑制,并引起约50%的HeLa细胞死亡。在此基础上,为了探究高剂量E2诱导细胞死亡的内在调控过程,将基于固相萃取(SPE)的固定化钛离子亲和色谱技术(Ti 4+-IMAC)与基于数据非依赖采集模式(DIA)的蛋白质组定量技术结合,用于筛选HeLa细胞内参与高剂量(μmol/L)E2致死效应调控过程的磷酸化位点。最终,在5μmol/L E2和二甲基亚砜(DMSO)处理的HeLa细胞中共鉴定到超过10000个磷酸化位点;t检验分析发现,在E2处理后,有924个磷酸化位点(对应599个蛋白质)的丰度发生了显著变化(显著性水平(p)<0.01,|log 2(倍数变化)|≥1),推测其可能参与调控E2致死效应过程。此外,有453个磷酸化位点(对应325个蛋白质)仅单独发生在E2或DMSO处理后的HeLa细胞样品中,表明这些磷酸化位点在E2处理后发生了磷酸化或去磷酸化,也可能参与E2致死效应的调控过程。分别对以上两种方式筛选的E2调控的磷酸化蛋白质进行富集分析,发现这些磷酸化蛋白质主要参与细胞分裂、核糖体/核质转运、信使核糖核酸(mRNA)加工/剪接及转录等过程,表明高剂量的E2可能通过调控核糖体及mRNA加工等过程影响蛋白质转录,进而诱导细胞发生死亡。此外,我们发现表皮生长因子受体(EGFR)和丝裂原活化蛋白激酶(MAPK)家族蛋白(包括MAPK1、MAPK4和MAPK14)上多个磷酸化位点的修饰水平在高剂量E2处理后发生了明显变化,表明EGFR和MAPK信号通路可能在雌激素诱导的细胞死亡中起着重要调控作用。本实验得到的磷酸化蛋白质组定量结果有助于进一步了解高剂量E2的内在调控过程,为后续解析高剂量E2的作用机制及疾病的治疗提供了参考。 展开更多
关键词 液相色谱-串联质谱 固定化钛离子亲和色谱 数据非依赖采集 磷酸化蛋白质组 17Β-雌二醇 雌激素 致死效应
下载PDF
基于LabVIEW的质谱与红外光谱信号采集系统
13
作者 余桂生 胡勇军 孙晓楠 《量子电子学报》 CAS CSCD 北大核心 2024年第1期26-36,共11页
针对实验室现有示波器存在集成性差、可扩展性不强等缺点,同时为了提高质谱信号采集效率和精度,设计了一套基于LabVIEW的质谱与红外光谱信号采集系统。该数据采集系统依托LabVIEW软件平台与CSE22G8数据采集卡,并结合叠加平均去噪算法,... 针对实验室现有示波器存在集成性差、可扩展性不强等缺点,同时为了提高质谱信号采集效率和精度,设计了一套基于LabVIEW的质谱与红外光谱信号采集系统。该数据采集系统依托LabVIEW软件平台与CSE22G8数据采集卡,并结合叠加平均去噪算法,实现了低信噪比背景下微弱质谱信号的实时采集与处理。此外,通过TCP通信协议实现可调谐光学参量振荡器(OPO)的同步控制,使用户可以在采集质谱信号的同时获得相应的红外吸收光谱图。测试表明,该系统的分辨率较实验室原有示波器提高一倍,采样点数可达每微秒2000个,波形重构能力显著提升,具有较好的数据采集性能。 展开更多
关键词 光谱学 数据采集系统 LABVIEW 叠加平均算法 质谱
下载PDF
单颗粒-电感耦合等离子体质谱(SP-ICP-MS)法数据处理算法的技术发展现状
14
作者 林贤 颜能 +3 位作者 杨艳 吴智威 徐岳 俞晓峰 《中国无机分析化学》 CAS 北大核心 2024年第7期896-910,共15页
单颗粒-电感耦合等离子体质谱(Single particle-inductively coupled plasma-mass spectrometry,SP-ICP-MS)法将高通量的粒子计数技术与ICP-MS时间分辨分析相结合,进行快速的单个颗粒逐一表征。此技术不仅可以获取单个颗粒的质量和粒径... 单颗粒-电感耦合等离子体质谱(Single particle-inductively coupled plasma-mass spectrometry,SP-ICP-MS)法将高通量的粒子计数技术与ICP-MS时间分辨分析相结合,进行快速的单个颗粒逐一表征。此技术不仅可以获取单个颗粒的质量和粒径信息,还能获得溶解态和颗粒态的元素含量信息。经过20余年的发展,SP-ICP-MS法正逐渐成为表征单颗粒的重要方法之一,其显著的技术优势获得了广泛关注,业内诸多学者对其仪器运行条件优化、数据采集方法、数据处理算法等关键技术方面的研究也取得了长足进展。对SP-ICP-MS表征纳米颗粒的技术路线、数据处理算法及研究进展进行了综述,重点讨论了单颗粒定量分析的关键问题及其未来研究方向。但必须指出的是,当前业内在不同应用场景下所建立的颗粒事件鉴别算法、溶液信号的判定阈值算法、颗粒信号质量控制和精确的颗粒定量表征方法尚未明确统一,仍然缺乏足够普适的数据处理方式,这使得SP-ICP-MS技术在广泛的纳米颗粒应用中仍需面对准确定量的挑战。 展开更多
关键词 SP-ICP-MS 单颗粒 质谱 分析技术 数据处理算法
下载PDF
数据非依赖采集张量质谱数据计算平台的开发
15
作者 周海洋 刘朋欢 金尚忠 《质谱学报》 EI CAS CSCD 北大核心 2024年第3期412-421,I0005,共11页
数据非依赖采集张量(data independent acquisition tensor,DIAT)是一种质谱数据格式,用于处理和分析数据非依赖采集方法获得的蛋白质组学数据。与传统方法相比,DIAT技术具有便捷的数据可视化处理和高效的深度学习模型训练等优势。但由... 数据非依赖采集张量(data independent acquisition tensor,DIAT)是一种质谱数据格式,用于处理和分析数据非依赖采集方法获得的蛋白质组学数据。与传统方法相比,DIAT技术具有便捷的数据可视化处理和高效的深度学习模型训练等优势。但由于目前缺乏支持DIAT格式数据的软件平台,限制了其应用。为解决这一问题,本文基于PyQt框架设计了一款用于处理和分析DIAT数据的软件,涵盖了与DIAT技术相关的所有功能,使用户能够轻松地利用DIAT数据进行复杂分析,降低了使用门槛,为数据非依赖采集(DIA)质谱数据分析注入了活力。 展开更多
关键词 质谱 数据非依赖采集(DIA) 图形化用户交互界面(GUI) 深度学习 视觉变换网络
下载PDF
基于NIR和GC-MS融合技术的浓香型白酒原酒等级鉴别
16
作者 张维 张贵宇 +4 位作者 庹先国 付妮 李晓平 庞婷婷 刘科材 《食品科学》 EI CAS CSCD 北大核心 2024年第21期288-296,共9页
以蒸馏过程中不同等级的浓香型白酒原酒为研究对象,分别获取原酒的近红外光谱(nearinfrared spectroscopy,NIR)数据和气相色谱-质谱(gas chromatography-mass spectrometry,GC-MS)数据。采用5点2次卷积平滑对NIR数据进行预处理后,利用... 以蒸馏过程中不同等级的浓香型白酒原酒为研究对象,分别获取原酒的近红外光谱(nearinfrared spectroscopy,NIR)数据和气相色谱-质谱(gas chromatography-mass spectrometry,GC-MS)数据。采用5点2次卷积平滑对NIR数据进行预处理后,利用竞争性自适应重加权算法(competitive adaptive reweighted sampling,CARS)筛选光谱特征波数;结合Spearman等级相关系数、最大信息系数和随机森林变量重要性筛选GC-MS中影响原酒等级划分的关键风味成分(key flavor components,KC)。然后利用极端梯度提升树分别建立基于NIR和GC-MS以及融合数据的原酒等级鉴别模型。结果表明,基于CARS选择的光谱特征变量建立的模型预测准确率为89.66%,基于特征选择后的KC建立的模型预测准确率为94.83%,基于CARS+KC融合数据建立的模型分类准确率达到了98.28%。研究表明,将GC-MS数据和NIR数据的有效特征信息进行数据融合,可以改善单一检测技术对不同等级原酒特征信息表征不全面的缺点,在单一数据源的基础上提高原酒等级鉴别的准确率和稳定性,实验结果为原酒的等级鉴别以及白酒其他的质量控制提供了新的思路和理论基础。 展开更多
关键词 浓香型白酒原酒 近红外光谱 气相色谱-质谱联用 数据融合 极端梯度提升树
下载PDF
高分辨质谱非靶向筛查分析方法在食品化学危害物监测中的研究进展
17
作者 石培育 宋娟 +10 位作者 蒋锡兰 肖全伟 李绍波 姚静 吴恋 刘川 林浩 陈燕秋 陈世奇 戴琴 吴文林 《食品科学》 EI CAS CSCD 北大核心 2024年第19期317-331,共15页
监测食品化学危害物是保障食品质量与安全的关键。基于强分离能力、高质量分辨率和高质量精度的高效液相色谱/高效凝胶色谱-高分辨率质谱联用平台,非靶向筛查可实现多种潜在及未知食品化学危害物的广泛识别。由于食品化学危害物种类多... 监测食品化学危害物是保障食品质量与安全的关键。基于强分离能力、高质量分辨率和高质量精度的高效液相色谱/高效凝胶色谱-高分辨率质谱联用平台,非靶向筛查可实现多种潜在及未知食品化学危害物的广泛识别。由于食品化学危害物种类多、采集的数据信息量大及数据分析过程繁琐,非靶向筛查分析方法的开发和应用具有较大的挑战性。选择合适的数据采集模式和高效的数据分析策略是对潜在及未知食品化学危害物进行非靶向筛查的有效途径。本文综述非靶向筛查分析方法所涉及的数据采集模式、分析流程和分析策略,以及近5年来非靶向筛查技术在食品化学危害物筛查中的应用,以促进食品化学危害物非靶向筛查分析方法的开发和应用,为食品中风险因子的提前预警和食品安全监测提供支持。 展开更多
关键词 食品化学危害物 高分辨质谱 非靶向筛查 数据采集模式 分析策略 食品质量与安全
下载PDF
Progress in Analytical Methods of Halogenated Disinfection By-Products
18
作者 Jing Wu 《Proceedings of Business and Economic Studies》 2024年第2期95-99,共5页
Ensuring the health and safety of drinking water is crucial for both nations and their citizens.Since the 20th century,the disinfection of drinking water,effectively controlling pathogens in water sources,has become o... Ensuring the health and safety of drinking water is crucial for both nations and their citizens.Since the 20th century,the disinfection of drinking water,effectively controlling pathogens in water sources,has become one of the significant advances in public health.However,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 formed.Numerous studies have found that X-DBPs pose potential risks to human health and the environment,leading to widespread concern.Mass spectrometry has become an important means of discovering new types of X-DBPs.This paper focuses on the study of methods for analyzing X-DBPs in drinking water using mass spectrometry. 展开更多
关键词 Halogenated disinfection by-products Drinking water high-resolution mass spectrometry
下载PDF
Discrimination of aqueous and vinegary extracts of Shixiao San using metabolomics coupled with multivariate data analysis and evaluation of antihyperlipidemic effect 被引量:1
19
作者 Xiaofan Wang Xu Zhao +3 位作者 Liqiang Gu Yuanyuan Zhang Kaishun Bi Xiaohui Chen 《Asian Journal of Pharmaceutical Sciences》 SCIE CAS 2014年第1期17-26,共10页
A novel study using LCeMS(Liquid chromatography tandem mass spectrometry)coupled with multivariate data analysis and bioactivity evaluation was established for discrimination of aqueous extract and vinegar extract of... A novel study using LCeMS(Liquid chromatography tandem mass spectrometry)coupled with multivariate data analysis and bioactivity evaluation was established for discrimination of aqueous extract and vinegar extract of Shixiao San.Batches of these two kinds of samples were subjected to analysis,and the datasets of sample codes,tR-m/z pairs and ion intensities were processed with principal component analysis(PCA).The result of score plot showed a clear classification of the aqueous and vinegar groups.And the chemical markers having great contributions to the differentiation were screened out on the loading plot.The identities of the chemical markers were performed by comparing the mass fragments and retention times with those of reference compounds and/or the known compounds published in the literatures.Based on the proposed strategy,quercetin-3-Oneohesperidoside,isorhamnetin-3-O-neohespeeridoside,kaempferol-3-O-neohesperidoside,isorhamnetin-3-O-rutinoside and isorhamnetin-3-O-(2G-a-l-rhamnosyl)-rutinoside were explored as representative markers in distinguishing the vinegar extract from the aqueous extract.The anti-hyperlipidemic activities of two processed extracts of Shixiao San were examined on serum levels of lipids,lipoprotein and blood antioxidant enzymes in a rat hyperlipidemia model,and the vinegary extract,exerting strong lipid-lowering and antioxidative effects,was superior to the aqueous extract.Therefore,boiling with vinegary was predicted as the greatest processing procedure for anti-hyperlipidemic effect of Shixiao San.Furthermore,combining the changes in the metabolic profiling and bioactivity evaluation,the five representative markers may be related to the observed antihyperlipidemic effect. 展开更多
关键词 Anti-hyperlipidemic effect Herb processing Multivariate data analysis Shixiao San Liquid chromatography tandem mass spectrometry
下载PDF
A New Automated Method and Sample Data Flow for Analysis of Volatile Nitrosamines in Human Urine 被引量:1
20
作者 James A. Hodgson Tiffany H. Seyler +2 位作者 Ernest McGahee Stephen Arnstein Lanqing Wang 《American Journal of Analytical Chemistry》 2016年第2期165-178,共14页
Volatile nitrosamines (VNAs) are a group of compounds classified as probable (group 2A) and possible (group 2B) carcinogens in humans. Along with certain foods and contaminated drinking water, VNAs are detected at hig... Volatile nitrosamines (VNAs) are a group of compounds classified as probable (group 2A) and possible (group 2B) carcinogens in humans. Along with certain foods and contaminated drinking water, VNAs are detected at high levels in tobacco products and in both mainstream and side-stream smoke. Our laboratory monitors six urinary VNAs—N-nitrosodimethylamine (NDMA), N-nitrosomethylethylamine (NMEA), N-nitrosodiethylamine (NDEA), N-nitrosopiperidine (NPIP), N-nitrosopyrrolidine (NPYR), and N-nitrosomorpholine (NMOR)—using isotope dilution GC-MS/ MS (QQQ) for large population studies such as the National Health and Nutrition Examination Survey (NHANES). In this paper, we report for the first time a new automated sample preparation method to more efficiently quantitate these VNAs. Automation is done using Hamilton STAR<sup>TM</sup> and Caliper Staccato<sup>TM</sup> workstations. This new automated method reduces sample preparation time from 4 hours to 2.5 hours while maintaining precision (inter-run CV < 10%) and accuracy (85% - 111%). More importantly this method increases sample throughput while maintaining a low limit of detection (<10 pg/mL) for all analytes. A streamlined sample data flow was created in parallel to the automated method, in which samples can be tracked from receiving to final LIMs output with minimal human intervention, further minimizing human error in the sample preparation process. This new automated method and the sample data flow are currently applied in bio-monitoring of VNAs in the US non-institutionalized population NHANES 2013-2014 cycle. 展开更多
关键词 Volatile Nitrosamines AUTOMATION Sample data Flow Gas Chromatography Tandem mass spectrometry
下载PDF
上一页 1 2 6 下一页 到第
使用帮助 返回顶部