A simple, fast, and accurate thermodynamic‐based approach for transfer and prediction of GC retention times between columns and instrument        <b >s Part II: Estimation of target column geometrys Part II: Estimation of target column geometry

Hou Siyuan; Stevenson Keisean A. J. M.; Harynuk James J.

摘要

Abstract >The transfer of thermodynamic parameters governing retention of a molecule in gas chromatography from a reference column to a target column is a difficult problem. Successful transfer demands a mechanism whereby the column geometries of both columns can be determined with high accuracy. This is the second part in a series of three papers. In Part I of this work we introduced a new approach to determine the actual effective geometry of a reference column and thermodynamic‐based parameters of a suite of compounds on the column. Part II, presented here, illustrates the rapid estimation of the effective inner diameter (or length) and the effective phase ratio of a target column. The estimation model based on the principle of least squares; a fast Quasi‐Newton optimization algorithm was developed to provide adequate computational speed. The model and optimization algorithm were tested and validated using simulated and experimental data. This study, together with the work in Parts I and III, demonstrates a method that improves the transferability of thermodynamic models of gas chromatography retention between gas chromatography columns. </abstract> </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 Type =“Main”XML：Lang =“en”> <标题类型=“main”>摘要</标题> >热力学参数的转移治疗从参考色谱柱气相色谱中的分子中的保留目标列是一个难题。成功的传输要求，可以通过高精度确定两个列的柱几何形状的机制。这是一系列三篇论文的第二部分。在这项工作的第一部分中，我们介绍了一种新方法来确定柱上的一套化合物的参考柱和基于热力学参数的实际有效几何。此处呈现的第二部分示出了靶柱的有效内径（或长度）和有效相比的快速估计。基于最小二乘原理的估计模型;开发了一种快速的准牛顿优化算法以提供足够的计算速度。使用模拟和实验数据测试和验证模型和优化算法。本研究与第I和III部分的作品一起证明了一种方法，可以提高气相色谱柱气相色谱柱的热力学模型的可转移性。</ p> </摘要> </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-35800/'>《Journal of separation science.》</a> <b style="margin: 0 2px;">|</b><span>2018年第12期</span><b style="margin: 0 2px;">|</b><span>共6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=Hou Siyuan&option=202" target="_blank" rel="nofollow">Hou Siyuan;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Stevenson Keisean A. J. M.&option=202" target="_blank" rel="nofollow">Stevenson Keisean A. J. M.;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Harynuk James J.&option=202" target="_blank" rel="nofollow">Harynuk James J.;</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>Department of ChemistryUniversity of AlbertaEdmonton Alberta Canada;</p> <p>Department of ChemistryUniversity of AlbertaEdmonton Alberta Canada;</p> <p>Department of ChemistryUniversity of AlbertaEdmonton Alberta Canada;</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/159.html" title="化学">化学;</a></span> </li> <li class="antistop"> <span class="lefttit">关键词</span> <p style="width: 86%;vertical-align: text-top;"> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=model transfer&option=203" rel="nofollow">model transfer;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Quasi‐Newton method&option=203" rel="nofollow">Quasi‐Newton method;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=retention time prediction&option=203" rel="nofollow">retention time prediction;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=thermodynamic models&option=203" rel="nofollow">thermodynamic models;</a> </p> <div class="translation"> 机译：模型转移;准牛顿法;保留时间预测;热力学模型; </div> </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 >专利</li> </ul> </div> <div class="similarity_details"> <ul > <li> <div> <b>1. </b><a class="enjiyixqcontent" href="/journal-foreign-detail/0704025847242.html">A simple, fast, and accurate thermodynamic‐based approach for transfer and prediction of GC retention times between columns and instrument <b >s Part II: Estimation of target column geometrys Part II: Estimation of target column geometry</a> <b>[J]</b> . <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Hou Siyuan&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">Hou Siyuan,</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Stevenson Keisean A. 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J. M.&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">Stevenson Keisean A. J. M.,</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Harynuk James J.&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">Harynuk James J. </a> <a href="/journal-foreign-35800/" target="_blank" rel="nofollow" class="tuijian_authcolor">Journal of separation science. .</a> <span>2018</span><span>,第12期</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：一种简单，快速，准确的基于热力学的基于热力学的方法，用于在列和仪器之间的气相色谱保留时间转移和预测I：参考柱几何形状和热力学参数的估计</span> </p> </li> <li> <div> <b>4. </b><a class="enjiyixqcontent" href="/academic-conference-foreign_meeting-257539_thesis/0705010619069.html">Non-targeted GC/MS metabolomics using a large-volume inlet mid-column backflushing, and a retention time locked spectral library</a> <b>[C]</b> . <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Stephan Baumann&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">Stephan Baumann,</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Harry Prest&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">Harry Prest,</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Steven M. Fischer&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">Steven M. Fischer,</a> <a href="/conference-foreign-257539/" target="_blank" rel="nofollow" class="tuijian_authcolor">American Society for Mass Spectrometry Conference on Mass Spectrometry and Allied Topics .</a> <span>2010</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：使用大容量入口中柱反冲的非靶向GC / MS代谢组学，以及保留时间锁定光谱库</span> </p> </li> <li> <div> <b>5. </b><a class="enjiyixqcontent" href="/academic-degree-foreign_mphd_thesis/02061497726.html">Part I. A thermodynamic study of acetonitrile + water mixtures in reversed-phase liquid chromatography. Part II. A gas chromatographic study of the effect of temperature and column pressure on solute retention on a bonded phase using helium and carbon dioxide as mobile phases.</a> <b>[D] </b> . <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Alvarez-Zepeda, Aurelio.&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">Alvarez-Zepeda, Aurelio. </a> <span>1991</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：第一部分：反相液相色谱中乙腈+水混合物的热力学研究。第二部分气相色谱研究，使用氦气和二氧化碳作为流动相，分析了温度和柱压对键合相上溶质保留的影响。</span> </p> </li> <li> <div> <b>6. </b><a class="enjiyixqcontent" href="/academic-journal-foreign-pmc_springer-open-choice_thesis/040005106275.html">Semi-Empirical Topological Method for Prediction of the Relative Retention Time of Polychlorinated Biphenyl Congeners on 18 Different HR GC Columns</a> <b>[O] </b> . <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Raouf Ghavami&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">Raouf Ghavami,</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=S. Mohammad Sajadi&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">S. Mohammad Sajadi </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：半经验拓扑方法预测18种不同HR GC色谱柱上多氯联苯同源物的相对保留时间</span> </p> </li> <li> <div> <b>7. </b><a class="enjiyixqcontent" href="/open-access_resources_thesis/01000127168610.html">Figure 4: (A) One conserved sequence, which occurs 79 times in 46,264 binding site peaks from the ChIP-seq data-set. The mutation profile of this conserved sequence is illustrated, where ’_ ’ indicates this base is unchanged; DEL indicates this base is lost; INS X indicates a new base X is inserted in front of this base. (B) Several repeated elements patterns are listed. (C) In the first column, the top five DNA motifs, mined by meme-chip tools (Machanick Bailey, 2011) are illustrated. The resemblant conserved sequences, found by the CFSP algorithm are listed in the second column. In the third column, the position-specific scoring matrices, which are transformed from mutational information are listed. The similarity between meme motif and resemblant conserved sequence with PSSM format was calculated via a stamp motif comparison tool (Mahony Benos, 2007). The E-values for the similarity of those pairs is displayed in the fourth column. (D) One motif is selected in each group clustered by gkmsvm descriptors, and the corresponding motif found by the CFSP algorithm is listed below. (E) There are additional datasets (File No: ENCFF100GRL, ENCFF616IRT, ENCFF870CER, Target: SREBF1) collected from https://www.encodeproject.org. The top two motifs are selected in each file using meme tools, and the corresponding motifs found by our algorithm are listed below.</a> <b>[O] </b> . <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor"> </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：图4：（a）一种保守序列，其发生在芯片-SEQ数据集中的46,264个结合位点峰值中的79倍。说明了这种保守序列的突变分布，其中'_'表示该碱度不变; del表示此基础丢失; INS X表示新的基础X插入此基础前面。（b）列出了几种重复的元素模式。（c）在第一栏中，示出了由MEME芯片工具（Machanick＆Bailey，2011）开采的前五个DNA主题。由CFSP算法发现的相应保守序列列于第二列中。在第三列中，列出了从突变信息转换的特定位置的评分矩阵。 MEME主题与PSSM格式的相似性与PSSM格式之间的相似性通过邮票图章比较工具（Mahony＆Benos，2007）计算。这些对相似性的电子值显示在第四列中。（d）在由GKMSVM描述符聚集的每个组中选择了一个图案，下面列出了CFSP算法的相应主题。（e）从https://www.encodeproject.org收集的，有附加数据集（文件no：cernff100grl，cenf616irl，conf8.20cer，target：srebf1）。使用MEME工具在每个文件中选择前两个图案，并且我们的算法发现的相应主题如下所示。</span> </p> </li> </ul> <ul style="display: none;"> <li> <div> <b>1. </b><a class="enjiyixqcontent" href="/academic-journal-cn_fire-control-radar-technology_thesis/0201280130530.html">基于几何信息辅助的机动目标运动参数快速估计与ISAR成像算法</a> <b>[J]</b> <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=张俊&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor"> . 张俊</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=董锦&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">,董锦</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=宋文青&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">,宋文青</a> <span> <a 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<div> <b>6. </b><a class="enjiyixqcontent" href="/academic-conference-cn_meeting-15084_thesis/020221322899.html">基于一维距离像序列几何投影分析的锥形目标进动周期估计</a> <b>[C]</b> <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=刘慧敏&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor"> . 刘慧敏</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=王宏强&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">,王宏强</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=黎湘&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">,黎湘</a> <span> <a href="/conference-cn-15084/" target="_blank" rel="nofollow" class="tuijian_authcolor"> . 第十四届全国信号处理学术年会 </a> <span> <span> . 2009</span> </span> </div> </li> <li> <div> <b>7. </b><a class="enjiyixqcontent" href="/academic-degree-domestic_mphd_thesis/02031545275.html">基于层次化构造实体几何的物体3D形状估计方法研究</a> <b>[A] </b> <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=陈兴友&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor"> . 陈兴友</a> <span> . 2017</span> </span> </div> </li> </ul> <ul style="display: none;"> <li> <div> <b>1. </b><a class="enjiyixqcontent" href="/patent-detail/06120111315570.html">基于部分相关波形的MIMO雷达目标方向快速估计方法</a> <b>[P]</b> . <span> 中国专利： CN108828504A </span> <span> . 2018-11-16</span> </div> </li> <li> <div> <b>2. </b><a class="enjiyixqcontent" href="/patent-detail/061204036167.html">基于OMP的SAR目标图像几何尺寸估计方法</a> <b>[P]</b> . <span> 中国专利： CN109345583B </span> <span> . 2020.10.09</span> </div> </li> <li> <div> <b>3. </b><a class="enjiyixqcontent" href="/patent-detail/06130464768417.html">delineatore pathways with form target, made in particular - within a vertical column tapered in at least two different colors.a base hit to size large with respect to the height of the column, the base may be of single ma - reflective material</a> <b>[P]</b> . <span> 外国专利：  ITPG910015V0 </span> <span> . 1991-07-25</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：具有形状目标的轮廓描绘路径，特别是在至少以两种不同颜色渐缩的垂直圆柱内制成的。相对于圆柱高度，底座的尺寸要大一些，底座可以是单一反光材料 </span> </p> </li> <li> <div> <b>4. </b><a class="enjiyixqcontent" href="/patent-detail/06130425341903.html">Method of producing the column-based acoustic boards overground structure, and in particular the arch structure with diversified radii of curves within one column</a> <b>[P]</b> . <span> 外国专利：  PL388033A1 </span> <span> . 2010-11-22</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：一种制造基于柱的吸音板地上结构，特别是在一列内具有变化的曲线半径的拱形结构的方法 </span> </p> </li> <li> <div> <b>5. </b><a class="enjiyixqcontent" href="/patent-detail/06130419131704.html">Method for operating combustion engine of motor car, involves determining target compression ratio by expected size estimation operating variable estimated based on current gradient of operating parameter over time, in prediction mode</a> <b>[P]</b> . <span> 外国专利：  DE102013001043B3 </span> <span> . 2013-10-31</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：用于运行汽车的内燃机的方法，包括在预测模式下通过基于运行参数随时间的当前梯度估算的预期尺寸估算操作变量来确定目标压缩比。 </span> </p> </li> </ul> </div> </div> </div> <div class="theme cardcommon" style="overflow: auto;display:none"> <h3 class="all_title" id="enpatent55">相关主题</h3> <ul id="subject"> </ul> </div> </div> </div> </div> <div class="right rightcon"> <div class="details_img cardcommon clearfix" style="margin-bottom: 10px;display:none;" > </div> </div> </div> <div id="thesis_get_original1" class="downloadBth" style="bottom: 19px;z-index: 999;" 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A simple, fast, and accurate thermodynamic‐based approach for transfer and prediction of GC retention times between columns and instrument s Part II: Estimation of target column geometrys Part II: Estimation of target column geometry

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