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首页> 外文期刊>Rapid Communications in Mass Spectrometry: RCM >Practical application of in silicoin silico fragmentation based residue screening with ion mobility high‐resolution mass spectrometry
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Practical application of in silicoin silico fragmentation based residue screening with ion mobility high‐resolution mass spectrometry

机译：在Silico碎片基于残留的残留筛选中的实际应用，离子迁移性高分辨率质谱法

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Rationale > A screening concept for residues in complex matrices based on liquid chromatography coupled to ion mobility high‐resolution mass spectrometry LC/IMS‐HRMS is presented. The comprehensive four‐dimensional data (chromatographic retention time, drift time, mass‐to‐charge and ion abundance) obtained in data‐independent acquisition (DIA) mode was used for data mining. An in silico fragmenter utilizing a molecular structure database was used for suspect screening, instead of targeted screening with reference substances. </section> <section xml:id="rcm7890-sec-0002" numbered="no"> <title type="main">Methods > The utilized data‐independent acquisition mode relies on the MS E concept; where two constantly alternating HRMS scans (low and high fragmentation energy) are acquired. Peak deconvolution and drift time alignment of ions from the low (precursor ion) and high (product ion) energy scan result in relatively clean product ion spectra. A bond dissociation in silico fragmenter (MassFragment) supplied with mol files of compounds of interest was used to explain the observed product ions of each extracted candidate component (chromatographic peak). </section> <section xml:id="rcm7890-sec-0003" numbered="no"> <title type="main">Results > Two complex matrices (fish and bovine liver extract) were fortified with 98 veterinary drugs. Out of 98 screened compounds 94 could be detected with the in silico based screening approach. The high correlation among drift time and m/z value of equally charged ions was </span> <span class="z_kbtn z_kbtnclass hoverxs" style="display: none;">展开▼</span> </div> <div class="translation abstracttxt"> <span class="zhankaihshouqi fivelineshidden" id="abstract"> <span>机译：</span><Abstract XMLNS =“http://www.wiley.com/namespaces/wiley”type =“main”> <第XML：ID =“RCM7890-SEC-0001”编号=“否”> <标题类型=“main “>基本基于液相色谱耦合到离子迁移率的高分辨率质谱LC / IMS-HRMS的复合矩阵中残留物中的残基筛选概念。在数据无关的采集（DIA）模式下获得的综合四维数据（色谱保留时间，漂移时间，质量充电和离子丰度）用于数据挖掘。利用分子结构数据库的硅碎片碎片中的硅片碎片用于怀疑筛选，代替具有参考物质的靶向筛选。 </ p> </ section> <section xml：id =“rcm7890-sec-0002”编号=“否”> <标题类型=“main”>方法</ title> >利用的数据独立的采集模式依赖于MS <SUP> E </ SUP>概念;其中，获取两个不断交替的HRMS扫描（低和高碎片能量）。从低（前体离子）和高（产物离子）能量扫描的峰值去卷积和离子的漂移时间对准，导致相对清洁的产物离子光谱。使用摩尔粘接物（Massfragment）中的粘键解离载体（Massfragment）用于解释每个提取的候选组分（色谱峰）的观察到的产物离子。 </ p> </ section> <section xml：id =“rcm7890-sec-0003”编号=“否”> <标题类型=“main”>结果</ title> >两个复杂矩阵（鱼和牛肝脏提取物）用98名兽医药物强化。在基于Silico </ i>的筛选方法中可以检测到98个筛选的化合物94中。漂移时间和 m / z </ i>相同带电离子的值的高相关 </span> <span class="z_kbtn z_kbtnclass hoverxs" style="display: none;">展开▼</span> </div> </div> <div class="record"> <h2 class="all_title" id="enpatent33" >著录项</h2> <ul> <li> <span class="lefttit">来源</span> <div style="width: 86%;vertical-align: text-top;display: inline-block;"> <a href='/journal-foreign-26627/'>《Rapid Communications in Mass Spectrometry: RCM》</a> <b style="margin: 0 2px;">|</b><span>2017年第13期</span><b style="margin: 0 2px;">|</b><span>共11页</span> </div> </li> <li> <div class="author"> <span class="lefttit">作者</span> <p id="fAuthorthree" class="threelineshidden zhankaihshouqi"> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Kaufmann Anton&option=202" target="_blank" rel="nofollow">Kaufmann Anton;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Butcher Patrick&option=202" target="_blank" rel="nofollow">Butcher Patrick;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Maden Kathry&option=202" target="_blank" rel="nofollow">Maden Kathry;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Walker Stephan&option=202" target="_blank" rel="nofollow">Walker Stephan;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Widmer Mirjam&option=202" target="_blank" rel="nofollow">Widmer Mirjam;</a> </p> <span class="z_kbtnclass z_kbtnclassall hoverxs" id="zkzz" style="display: none;">展开▼</span> </div> </li> <li> <div style="display: flex;"> <span class="lefttit">作者单位</span> <div style="position: relative;margin-left: 3px;max-width: 639px;"> <div class="threelineshidden zhankaihshouqi" id="fOrgthree"> <p>Official Food Control Authority of the Canton of ZurichFehrenstrasse 15 8032 Zürich Switzerland;</p> <p>Official Food Control Authority of the Canton of ZurichFehrenstrasse 15 8032 Zürich Switzerland;</p> <p>Official Food Control Authority of the Canton of ZurichFehrenstrasse 15 8032 Zürich Switzerland;</p> <p>Official Food Control Authority of the Canton of ZurichFehrenstrasse 15 8032 Zürich Switzerland;</p> <p>Official Food Control Authority of the Canton of ZurichFehrenstrasse 15 8032 Zürich Switzerland;</p> </div> <span class="z_kbtnclass z_kbtnclassall hoverxs" id="zhdw" style="display: none;">展开▼</span> </div> </div> </li> <li > <span class="lefttit">收录信息</span> <span style="width: 86%;vertical-align: text-top;display: inline-block;"></span> </li> <li> <span class="lefttit">原文格式</span> <span>PDF</span> </li> <li> <span class="lefttit">正文语种</span> <span>eng</span> </li> <li> <span class="lefttit">中图分类</span> <span><a href="https://www.zhangqiaokeyan.com/clc/1187.html" title="分析化学">分析化学;</a></span> </li> <li class="antistop"> <span class="lefttit">关键词</span> <p style="width: 86%;vertical-align: text-top;"> </p> </li> </ul> </div> </div> <div class="literature cardcommon"> <div class="similarity "> <h3 class="all_title" id="enpatent66">相似文献</h3> <div class="similaritytab clearfix"> <ul> <li class="active" >外文文献</li> <li >中文文献</li> <li 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Turnipseed&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">Sherri B. Turnipseed,</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Joseph M. Storey&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">Joseph M. Storey,</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=I-Lin Wu&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">I-Lin Wu,</a> <span>-1</span> </span> </div> <p class="zwjiyix translation" style="max-width: initial;height: auto;word-break: break-all;white-space: initial;text-overflow: initial;overflow: initial;"> <span>机译：高分辨率质谱筛查方法在鱼类和进口水产养殖样品中兽药残留中的应用和评估</span> </p> </li> <li> <div> <b>7. </b><a class="enjiyixqcontent" href="/open-access_resources_thesis/01000123275940.html "><mml:math altimg="si1.gif" overflow="scroll" xmlns:xocs="http://www.elsevier.com/xml/xocs/dtd" xmlns:xs="http://www.w3.org/2001/XMLSchema" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xmlns="http://www.elsevier.com/xml/ja/dtd" xmlns:ja="http://www.elsevier.com/xml/ja/dtd" xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:tb="http://www.elsevier.com/xml/common/table/dtd" xmlns:sb="http://www.elsevier.com/xml/common/struct-bib/dtd" xmlns:ce="http://www.elsevier.com/xml/common/dtd" xmlns:xlink="http://www.w3.org/1999/xlink" xmlns:cals="http://www.elsevier.com/xml/common/cals/dtd" xmlns:sa="http://www.elsevier.com/xml/common/struct-aff/dtd"><mml:msup><mml:mrow><mml:mi>K</mml:mi></mml:mrow><mml:mrow><mml:mo>+</mml:mo></mml:mrow></mml:msup><mml:mi>Λ</mml:mi></mml:math> and <mml:math altimg="si2.gif" overflow="scroll" xmlns:xocs="http://www.elsevier.com/xml/xocs/dtd" xmlns:xs="http://www.w3.org/2001/XMLSchema" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xmlns="http://www.elsevier.com/xml/ja/dtd" xmlns:ja="http://www.elsevier.com/xml/ja/dtd" xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:tb="http://www.elsevier.com/xml/common/table/dtd" xmlns:sb="http://www.elsevier.com/xml/common/struct-bib/dtd" xmlns:ce="http://www.elsevier.com/xml/common/dtd" xmlns:xlink="http://www.w3.org/1999/xlink" xmlns:cals="http://www.elsevier.com/xml/common/cals/dtd" xmlns:sa="http://www.elsevier.com/xml/common/struct-aff/dtd"><mml:msup><mml:mrow><mml:mi>K</mml:mi></mml:mrow><mml:mrow><mml:mo>+</mml:mo></mml:mrow></mml:msup><mml:msup><mml:mrow><mml:mi>Σ</mml:mi></mml:mrow><mml:mrow><mml:mn>0</mml:mn></mml:mrow></mml:msup></mml:math> photoproduction with fine center-of-mass energy resolution</a> <b>[O] </b> . <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Jude, T.C.&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">Jude, T.C.,</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Glazier, D.I.&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">Glazier, D.I.,</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Watts, D.P.&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">Watts, D.P.,</a> <span>2014</span> </span> </div> <p class="zwjiyix translation" style="max-width: initial;height: auto;word-break: break-all;white-space: initial;text-overflow: initial;overflow: initial;"> <span>机译：<mml：math altimg =“si1.gif”overflow =“scroll”xmlns：xocs =“http://www.elsevier.com/xml/xocs/dtd”xmlns：xs =“http：//www.w3。 org / 2001 / XmLschema“xmlns：xsi =”http://www.w3.org/2001/XmLschema-instance“xmlns =”http://www.elsevier.com/xml/ja/dtd“xmlns：ja = “http://www.elsevier.com/xml/ja/dtd”xmlns：mml =“http://www.w3.org/1998/math/mathmL”xmlns：tb =“http：//www.elsevier .com / xml / common / table / dtd“xmlns：sb =”http://www.elsevier.com/xml/common/struct-bib/dtd“xmlns：ce =”http://www.elsevier.com / xml / common / dtd“xmlns：xlink =”http://www.w3.org/1999/xlink“xmlns：cals =”http://www.elsevier.com/xml/common/cals/dtd“xmlns ：sa = “http://www.elsevier.com/xml/common/struct-aff/dtd”> <mmL：msUp> <mmL：mROW> <mmL：mI>ķ</ mmL：mI> </ mmL ：mROW> <mmL：mROW> <mmL：mO> + </ mmL：mO> </ mmL：mROW> </ mmL：msUp> <mmL：mI>Λ</ mmL：mI> </ mmL：数学>和<mml：math altimg =“si2.gif”overflow =“scroll”xmlns：xocs =“http://www.elsevier.com/xml/xocs/dtd”xmlns：xs =“http：//www.w3 .org / 2001 / XmLschema“xmlns：xsi =”http://www.w3.org/2001/XmLschema-instance“xmlns =”http：// ww w.elsevier.com/xml/ja/dtd“xmlns：ja =”http://www.elsevier.com/xml/ja/dtd“xmlns：mml =”http://www.w3.org/1998/ math / mathmL“xmlns：tb =”http://www.elsevier.com/xml/common/table/dtd“xmlns：sb =”http://www.elsevier.com/xml/common/struct-bib/ dtd“xmlns：ce =”http://www.elsevier.com/xml/common/dtd“xmlns：xlink =”http://www.w3.org/1999/xlink“xmlns：cals =”http：/ /www.elsevier.com/xml/common/cals/dtd“xmlns：sa =”http://www.elsevier.com/xml/common/struct-aff/dtd“> <mml：msup> <mml：mrow > <mmL：mI>ķ</ mmL：mI> </ mmL：mROW> <mmL：mROW> <mmL：mO> + </ mmL：mO> </ mmL：mROW> </ mmL：msUp> <mmL ：msUp> <mmL：mROW> <mmL：mI>Σ</ mmL：mI> </ mmL：mROW> <mmL：mROW> <mmL：mN> 0 </ mmL：mN> </ mmL：mROW> < / mml：msup> </ mml：math>具有精细质心能量分辨率的光生产</span> </p> </li> <li> <div> <b>8. </b><a class="enjiyixqcontent" href="/ntis-science-report_nasa_thesis/020711127628.html">High resolution mass spectrometry in fragmentation studies of sesquiterpenes and related compounds - the mechanism of fragmentation under electron impact of widdrol</a> <b>[R] </b> . <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Burlingame, A. L.&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">Burlingame, A. L.,</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext= Fenselau, C.&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor"> Fenselau, C.,</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext= Richter, W. J.&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor"> Richter, W. J. </a> <span>1966</span> </span> </div> <p class="zwjiyix translation" style="max-width: initial;height: auto;word-break: break-all;white-space: initial;text-overflow: initial;overflow: initial;"> <span>机译：倍半萜烯及相关化合物碎裂研究中的高分辨质谱 - widdrol电子碰撞下碎裂的机理</span> </p> </li> </ul> <ul style="display: none;"> <li> <div> <b>1. </b><a class="enjiyixqcontent" href="/academic-journal-cn_journal-people-public-security-university-china-science-technology_thesis/0201291758781.html">基于电感耦合等离子体-质谱法的射击残留物检验方法研究</a> <b>[J]</b> <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=李想&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor"> . 李想</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=于遨洋&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">,于遨洋</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=朱昱&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">,朱昱</a> <span> <a href="/journal-cn-4570/" target="_blank" rel="nofollow" class="tuijian_authcolor"> . 中国人民公安大学学报（自然科学版） </a> </span> <span> . 2021</span><span>,第004期</span> </span> </div> </li> <li> <div> <b>2. </b><a class="enjiyixqcontent" href="/academic-journal-cn_food-science_thesis/0201277977372.html">基于三重四极杆复合线性离子阱质谱法筛查和确证水产品中多种抗生素残留</a> <b>[J]</b> <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=孟勇&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor"> . 孟勇</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=王静&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">,王静</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=朱晓华&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">,朱晓华</a> <span> <a href="/journal-cn-9417/" target="_blank" rel="nofollow" class="tuijian_authcolor"> . 食品科学 </a> </span> <span> . 2020</span><span>,第004期</span> </span> </div> </li> </ul> <ul style="display: none;"> <li> <div> <b>1. </b><a class="enjiyixqcontent" href="/patent-detail/06130412443732.html">Ion mobility spectrometry-mass spectrometry (IMS-MS) with improved ion transmission and IMS resolution</a> <b>[P]</b> . <span> 外国专利： <!-- 美国专利： --> US9455132B2 </span> <span> . 2016-09-27</span> </div> <p class="zwjiyix translation" style="max-width: initial;height: auto;word-break: break-all;white-space: initial;text-overflow: initial;overflow: initial;"> <span>机译：具有改进的离子传输和IMS分辨率的离子淌度质谱-质谱（IMS-MS） </span> </p> </li> <li> <div> <b>2. </b><a class="enjiyixqcontent" href="/patent-detail/06130415532147.html">ION MOBILITY SPECTROMETRY-MASS SPECTROMETRY (IMS-MS) WITH IMPROVED ION TRANSMISSION AND IMS RESOLUTION</a> <b>[P]</b> . <span> 外国专利： <!-- 美国专利： --> US2014353493A1 </span> <span> . 2014-12-04</span> </div> <p class="zwjiyix translation" style="max-width: initial;height: auto;word-break: break-all;white-space: initial;text-overflow: initial;overflow: initial;"> 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