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A procedure for calibration transfer of DOSY NMR measurements: An example of molecular weight of heparin preparations

机译：一种校准剂量NMR测量的程序：肝素制剂分子量的一个例子

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Abstract >Calibration transfer is commonly used for spectra obtained on different spectrometers or other conditions. This paper reports a multivariate transfer approach for 2D diffusion‐ordered spectroscopy (DOSY) measurements among high‐resolution nuclear magnetic resonance (NMR) spectrometers on the basis of partial least squares (PLS) regression. As the test system previously published quantitative model to predict molecular weight of heparin, low molecular weight heparin (LMWH) was used. >For multivariate modeling, piecewise direct standardization (PDS) and direct standardization (DS) were employed. PDS showed the best performance for estimating heparin molecular weight resulting in a significant decrease in root mean square error of prediction (RMSEP) from 647 and 393 Da without standardization to 513 and 135 Da when PDS was applied for heparin and LMWH, respectively. DS is not recommended for high‐resolution NMR data. >The study showed the success of standardization procedure in cases when multivariate models have to be applied to the 2D NMR spectra recorded on different NMR spectrometers. The proposed approach appears to be a valuable achievement towards application of transfer models also to 2D NMR data. </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> >校准传递通常用于在不同光谱仪或其他条件下获得的光谱。本文在基于局部最小二乘（PLS）回归的基础上，报告了高分辨率核磁共振（NMR）光谱仪中的2D扩散有序光谱（MODOSY）测量的多变量转移方法。作为测试系统以前公布的定量模型，以预测肝素的分子量，使用低分子量肝素（LMWH）。</ p> >用于多变量建模，采用分段直接标准化（PDS）和直接标准化（DS）。 PDS显示出估计肝素分子量的最佳性能，导致从647和393Da的预测（RmSep）的根部平均方误差的显着降低，当PDS用于肝素和LMWH时，在没有标准化到513和135Da。不推荐用于高分辨率NMR数据的DS。</ p> 本研究显示标准化程序的成功在案件中，当必须将多变量模型应用于在不同NMR光谱仪上记录的2D NMR光谱上。该拟议的方法似乎是对2D NMR数据施加转移模型的宝贵成就。</ 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-33917/'>《Journal of Chemometrics》</a> <b style="margin: 0 2px;">|</b><span>2020年第4期</span><b style="margin: 0 2px;">|</b><span>共7页</span> </div> </li> <li> <div class="author"> <span class="lefttit">作者</span> <p id="fAuthorthree" class="threelineshidden zhankaihshouqi"> </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"> </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=partial least squares (PLS) regression&option=203" rel="nofollow">partial least squares (PLS) regression;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=piecewise direct standardization (PDS)&option=203" rel="nofollow">piecewise direct standardization (PDS);</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=standardization&option=203" rel="nofollow">standardization;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=2D NMR&option=203" rel="nofollow">2D NMR;</a> </p> <div class="translation"> 机译：部分最小二乘（PLS）回归;分段直接标准化（PDS）;标准化;2D NMR; </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/0704025425470.html">A procedure for calibration transfer of DOSY NMR measurements: An example of molecular weight of heparin preparations</a> <b>[J]</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> <a href="/journal-foreign-33917/" target="_blank" rel="nofollow" class="tuijian_authcolor">Journal of Chemometrics .</a> <span>2020</span><span>,第4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：一种校准剂量NMR测量的程序：肝素制剂分子量的一个例子</span> </p> </li> <li> <div> <b>2. </b><a class="enjiyixqcontent" href="/journal-foreign-detail/0704020710856.html">Novel method for the determination of average molecular weight of natural polymers based on 2D DOSY NMR and chemometrics: Example of heparin</a> <b>[J]</b> . <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Yulia B. 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<div> <b>7. </b><a class="enjiyixqcontent" href="/academic-degree-domestic_mphd_thesis/020313625508.html">低分子量肝素钙口服制剂的制备及其生物利用度的测定</a> <b>[A] </b> <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=徐银祥&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor"> . 徐银祥</a> <span> . 2009</span> </span> </div> </li> </ul> <ul style="display: none;"> <li> <div> <b>1. </b><a class="enjiyixqcontent" href="/patent-detail/06120104539192.html">凝血因子Xa抑制剂与阿司匹林、组织纤溶酶原激活物(TPA)、GPⅡb/Ⅲa拮抗剂、低分子量肝素或肝素联合用于治疗血栓形成</a> <b>[P]</b> . <span> 中国专利： CN1346292A </span> <span> . 2002-04-24</span> </div> </li> <li> <div> <b>2. </b><a class="enjiyixqcontent" href="/patent-detail/06120105835585.html">包括至少一个与生物素或生物素衍生物的共价键的低分子量肝素、其制造和其用途</a> <b>[P]</b> . <span> 中国专利： CN101636417A </span> <span> . 2010-01-27</span> </div> </li> <li> <div> <b>3. </b><a class="enjiyixqcontent" href="/patent-detail/06130412262272.html">compound, pharmaceutical composition, method for antagonizing unfractionated heparin, low molecular weight heparin, or low molecular weight heparin / heparin derivative, and use of the compound</a> <b>[P]</b> . <span> 外国专利：  BR112012016570A2 </span> <span> . 2016-04-05</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：化合物，药物组合物，拮抗普通肝素，低分子量肝素或低分子量肝素/肝素衍生物的方法，以及该化合物的用途 </span> </p> </li> <li> <div> <b>4. </b><a class="enjiyixqcontent" href="/patent-detail/06130458970088.html">Sodium salt of heparin depolymerised, process for the preparation of a fraction of heparin, process for the preparation of a low molecular weight heparin, and pharmaceutical composition.</a> <b>[P]</b> . <span> 外国专利：  BR9401920A </span> <span> . 1994-11-29</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：肝素钠盐解聚，肝素级分的制备方法，低分子量肝素的制备方法和药物组合物。 </span> </p> </li> <li> <div> <b>5. </b><a class="enjiyixqcontent" href="/patent-detail/06130438908745.html">Assaying a sample chosen from heparin, low-molecular-weight heparin, ultra low molecular weight heparin, and oligosaccharides using a reversed phase column coated with a quaternary ammonium salt</a> <b>[P]</b> . <span> 外国专利：  FR2866650A1 </span> <span> . 2005-08-26</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：使用涂有季铵盐的反相色谱柱分析选自肝素，低分子量肝素，超低分子量肝素和低聚糖的样品 </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 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