About the statistical analysis of theoretically calculated values

Elguero Jose; Elguero Eric

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About the statistical analysis of theoretically calculated values

机译：关于理论计算值的统计分析

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From examples of our papers, we will show that theoretically calculated properties', mainly spin-spin coupling constants, dependence with the distance presents a profile that is similar to the Morse potential energy function. This kind of function should be preferred to polynomial regression models.

机译：根据我们的论文的示例，我们将展示理论上计算的属性，主要是旋转自旋耦合常数，与距离的依赖性呈现出类似于摩尔斯势能功能的轮廓。这种功能应该是多项式回归模型。

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来源
《Structural Chemistry》 |2019年第1期|共5页
作者
Elguero Jose; Elguero Eric;
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作者单位

CSIC Inst Quim Med Juan Cierva 3 E-28006 Madrid Spain;

UM MIVEGEC UMR 5290 CNRS IRD 900 Rue Jean Francois Breton F-34090 Montpellier France;

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原文格式 PDF
正文语种 eng
中图分类结构化学;
关键词
Polynomial; Morse equation; NMR properties; Spin-spin coupling constants;

机译：多项式;摩尔斯方程;NMR性质;旋转旋转耦合常数;

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机译：关于理论计算值的统计分析
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3. On- and off column enantiomerization of 4,4 '-bisquinolin-2-ones: A comparison of Auto-, DHPLcy2k and DCXplorer calculated thermodynamic data generated by dynamic high, performance liquid chromatography with theoretically calculated data [J] . Uray G, Jahangir S, Fabian WMF Journal of chromatography, A: Including electrophoresis and other separation methods . 2010,第7期

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7. Figure 1: Example of visualization of long range contacts for: (A) regions, here enhancer-promoter contacts, for two 10 kb resolution Hi-C maps from human Fetal Brain cells. Contacts were calculated up to 30 bins distance each way from the point of interest. Top to bottom: a Jbrowse (Skinner et al., 2009) screenshot with genes and interaction profile representation (points of interest in green, their contact predictions in yellow); HiCEnterprise interaction profile plot with intensities (weighted by distance) and −log10 of FDR corrected p-values (q-values) with a threshold set at 0.01. (B) TADs, here HiCEnterprise visualization for 150 kb resolution Hi-C map of 17th chromosome from HUVEC. Left upper trianle: original Hi-C map contact frequencies; right lower triangle: −log10 of q-values of the interdomain interactions calculated with hypergeometric distribution. [O] . -1

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About the statistical analysis of theoretically calculated values

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