SupraFit – An Open Source Qt Based Fitting Application to Determine Stability Constants from Titration Experiments**

IF 6.1 Q1 CHEMISTRY, MULTIDISCIPLINARY
Conrad Hübler
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引用次数: 0

Abstract

A novel application to determine stability constants from supramolecular titration experiments is presented. The focus lies on NMR titration and ITC experiments for pure 1 : 1 systems, as well as mixed 2 : 1/1 : 1, 1 : 1/1 : 2 and 2 : 1/1 : 1/1 : 2 systems. SupraFit provides global and local fitting and a global search tool. Statistical methods are implemented and can be applied to analyse the results of nonlinear regression. Monte Carlo simulations, combined with the percentile methods and F-Test approaches to calculate confidence intervals are supported. The implemented statistical approaches are illustrated and discussed on model functions. All methods are accessible through an intuitive user interface, providing charts for all (kind of) data produced. SupraFit is written in C++, using the Qt Toolkit for the Graphical User Interface (GUI) and the Eigen library for nonlinear regression and is released under the GNU Public License (GPL).

Abstract Image

SupraFit -一个开源的基于Qt的拟合应用程序,用于确定滴定实验的稳定性常数
介绍了一种从超分子滴定实验中测定稳定常数的新方法。重点进行了纯1:1体系的NMR滴定和ITC实验,以及混合2:1 / 1:1、1:1 / 2:1和2:1 / 1:1 / 2:1体系的NMR滴定和ITC实验。SupraFit提供全局和局部拟合以及全局搜索工具。统计方法的实施,可以应用于分析非线性回归的结果。蒙特卡罗模拟,结合百分位数方法和f检验方法计算置信区间的支持。对实现的统计方法在模型函数上进行了说明和讨论。所有方法都可以通过直观的用户界面访问,为生成的所有(类型)数据提供图表。SupraFit是用c++编写的,使用Qt工具包来实现图形用户界面(GUI)和Eigen库来实现非线性回归,并在GNU公共许可证(GPL)下发布。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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来源期刊
CiteScore
7.30
自引率
0.00%
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0
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