Thermodynamics‐based modelling of gas chromatography separations across column geometries and systems, including the prediction of peak widths

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

摘要

Abstract >Thermodynamics‐based models have been demonstrated to be useful for predicting retention time and peak widths in gas chromatography and two‐dimensional gas chromatography separations. However, the collection of data to train the models can be time consuming, which lessens the practical utility of the method. In this contribution, a method for obtaining thermodynamic‐based data to predict peak widths in temperature‐programmed gas chromatography is presented. Experimental work to collect data for peak width prediction is identical to that required to collect data for retention time prediction using approaches that we have presented previously. Using this combined approach, chromatograms including retention times and peak widths are predicted with very high accuracy. Typical errors in retention time are??0.5%, while errors in peak width are typically??5% as demonstrated using polycycic aromatic hydrocarbons and a mixture containing compounds with aldehyde, ketone, alkene, alkane, alcohol, and ester functionalities. </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”>抽象</ title> >基于热力学的模型已经证明了用于预测气体中的保留时间和峰值宽度色谱和二维气相色谱分离。但是，要训练模型的数据的集合可能是耗时的，这减少了方法的实用实用。在该贡献中，提出了一种用于获得基于热力学的数据以预测温度编程的气相色谱中的峰宽的方法。收集峰宽预测数据的实验工作与使用先前呈现的方法收集保留时间预测数据所需的数据相同。使用这种组合方法，通过非常高的精度预测包括保留时间和峰宽的色谱图。保留时间的典型误差是α≤0.10.5％，而峰宽的误差通常是α≤，如使用多环芳烃，含有醛，酮，烯烃，烷烃，醇和醇和酯的化合物的混合物所证明的功能。</ p> </ abstract> </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>2019年第11期</span><b style="margin: 0 2px;">|</b> <span>共10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=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> </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=peak width prediction&option=203" rel="nofollow">peak width prediction;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=retention prediction&option=203" rel="nofollow">retention prediction;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=thermodynamic modeling&option=203" rel="nofollow">thermodynamic modeling;</a> </p> <div class="translation"> 机译：峰宽预测;保留预测;热力学建模; </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/0704025847051.html">Thermodynamics‐based modelling of gas chromatography separations across column geometries and systems, including the prediction of peak widths</a> <b>[J]</b> . <span> <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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auto;word-break: break-all;white-space: initial;text-overflow: initial;overflow: initial;"> <span>机译：小型气相色谱系统-包括气体样品入口，集成在分离柱中的检测器和具有等离子聚合固定相的分离柱 </span> </p> </li> <li> <div> <b>4. </b><a class="enjiyixqcontent" href="/patent-detail/06130443636652.html">Miniaturised gas chromatography system - comprises gas sample inlet, detector integrated in separation column and separation column with plasma-polymerised stationary phase</a> <b>[P]</b> . <span> 外国专利：  DE29724721U1 </span> <span> . 2003-04-30</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：小型气相色谱系统-包括气体样品入口，集成在分离柱中的检测器和具有等离子聚合固定相的分离柱 </span> </p> </li> <li> <div> <b>5. </b><a class="enjiyixqcontent" href="/patent-detail/06130404064446.html">ALGORITHM FOR COST EFFECTIVE THERMODYNAMIC FLUID PROPERTY PREDICTIONS USING MACHINE-LEARNING BASED MODELS</a> <b>[P]</b> . <span> 外国专利：  US2019095792A1 </span> <span> 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