Properly handling negative values in the calculation of binding constants by physicochemical modeling of spectroscopic titration data

Kazmierczak Nathanael P.; Vander Griend Douglas A.

摘要

Abstract >To implement equilibrium hard‐modeling of spectroscopic titration data, the analyst must make a variety of crucial data processing choices that address negative absorbance and molar absorptivity values. The efficacy of three such methodological options is evaluated via high‐throughput Monte Carlo simulations, root‐mean‐square error surface mapping, and two mathematical theorems. Accuracy of the calculated binding constant values constitutes the key figure of merit used to compare different data analysis approaches. First, using singular value decomposition to filter the raw absorbance data prior to modeling often reduces the number of negative values involved but has little effect on the calculated binding constant despite its ability to address spectrometer noise. Second, both truncation of negative molar absorptivity values and the fast nonnegative least squares algorithms are superior to unconstrained regression because they avoid local minima; however, they introduce bias into the calculated binding constants in the presence of negative baseline offsets. Finally, we establish two theorems showing that negative values are best addressed when all the chemical solutions leading to the raw absorbance data are the result of mixing exactly two distinct stock solutions. This allows the raw absorbance data to be shifted up, eliminating negative baseline offsets, without affecting the concentration matrix, residual matrix, or calculated binding constants. Otherwise, the data cannot be safely upshifted. A comprehensive protocol for analyzing experimental absorbance datasets with is included. </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> 为了实现光谱滴定数据的平衡硬建模，分析师必须制定各种关键的数据处理选择，该选择解决了负吸收和摩尔吸收性值。通过高通量蒙特卡罗模拟，根均方误差表面映射和两种数学定理评估三种这种方法选项的疗效。计算的绑定常量值的准确性构成用于比较不同的数据分析方法的优点的关键图。首先，使用奇异值分解在建模之前过滤原始吸光度数据通常会降低所涉及的负值的数量，但尽管有能力地解决光谱仪噪声，但是对计算的绑定常数几乎没有影响。其次，截断负摩尔吸收率值和快速非负面的最小二乘算法优于未经约束的回归，因为它们避免了局部最小值;然而，它们在负基线偏移存在下将偏差引入计算的结合常数中。最后，我们建立了两个定理，表明当导致原始吸光度数据的所有化学溶液是混合两个不同的储备解决方案的结果时，最佳地址最佳值。这允许将原始吸光度数据移位，消除负基线偏移，而不影响浓度矩阵，残余矩阵或计算的结合常数。否则，数据无法安全升起。包括用于分析具有实验吸光度数据集的综合方案。</ 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>2019年第11期</span><b style="margin: 0 2px;">|</b><span>共14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=Kazmierczak Nathanael P.&option=202" target="_blank" rel="nofollow">Kazmierczak Nathanael P.;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Vander Griend Douglas A.&option=202" target="_blank" rel="nofollow">Vander Griend Douglas A.;</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 Chemistry and BiochemistryCalvin UniversityGrand Rapids MI;</p> <p>Department of Chemistry and BiochemistryCalvin UniversityGrand Rapids MI;</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=binding constant&option=203" rel="nofollow">binding constant;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=hard‐modeling&option=203" rel="nofollow">hard‐modeling;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=non‐negativity constraint&option=203" rel="nofollow">non‐negativity constraint;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=titration design&option=203" rel="nofollow">titration design;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=UV‐vis&option=203" rel="nofollow">UV‐vis;</a> </p> <div class="translation"> 机译：结合常数;硬建模;非负面约束;滴定设计;UV-Vis; </div> </li> </ul> </div> </div> <div class="literature cardcommon" id="literaturereference" style="display:none"> <div class="similarity "> <h3 class="all_title" id="enpatent111">引文网络</h3> <div class="referencetab clearfix"> <ul id="referencedaohang"> <li dataid="referenceul">参考文献</li> <li dataid="citationul">引证文献</li> <li dataid="commonreferenceul">共引文献</li> <li dataid="commoncitationul">同被引文献</li> <li dataid="tworeferenceul">二级参考文献</li> <li dataid="twocitationul">二级引证文献</li> </ul> </div> <div class="reference_details" id="referenceList"> <ul id="referenceul"></ul> <ul id="citationul"></ul> <ul id="commonreferenceul"></ul> <ul id="commoncitationul"></ul> <ul id="tworeferenceul"></ul> <ul id="twocitationul"></ul> </div> </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/0704025425475.html">Properly handling negative values in the calculation of binding constants by physicochemical modeling of spectroscopic titration data</a> <b>[J]</b> . <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Kazmierczak Nathanael P.&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">Kazmierczak Nathanael P.,</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Vander Griend Douglas A.&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">Vander Griend Douglas A. </a> <a href="/journal-foreign-33917/" target="_blank" rel="nofollow" class="tuijian_authcolor">Journal of Chemometrics .</a> <span>2019</span><span>,第11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：通过光谱滴定数据的物理化学建模正确处理结合常数计算中的负值</span> </p> </li> <li> <div> <b>2. </b><a class="enjiyixqcontent" href="/journal-foreign-detail/0704025393161.html">Determining the binding site and binding affinity of estradiol to human serum albumin and holo-transferrin: fluorescence spectroscopic, isothermal titration calorimetry and molecular modeling approaches</a> <b>[J]</b> . <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Nazila Danesh&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">Nazila Danesh,</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Zahra Navaee Sedighi&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">Zahra Navaee Sedighi,</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Sima Beigoli&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">Sima Beigoli,</a> <a href="/journal-foreign-33806/" target="_blank" rel="nofollow" class="tuijian_authcolor">Journal of Biomolecular Structure and Dynamics .</a> <span>2018</span><span>,第7a8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：测定雌二醇与人血清白蛋白和Holo-Transionrin的结合位点和结合亲和力：荧光光谱，等温滴定热量测定和分子建模方法</span> </p> </li> <li> <div> <b>3. </b><a class="enjiyixqcontent" href="/journal-foreign-detail/0704014973225.html">Calculation of rate constants from UV-vis spectroscopic data: an application of the Marcus-Hush model</a> <b>[J]</b> . <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Pilar Perez-Tejeda&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">Pilar Perez-Tejeda,</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Francisco Sanchez-Burgos&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">Francisco Sanchez-Burgos,</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Manuel Galan&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">Manuel Galan </a> <a href="/journal-foreign-35340/" target="_blank" rel="nofollow" class="tuijian_authcolor">Journal of Molecular Structure. 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