Statistical tests against systematic errors in data sets based on the equality of residual means and variances from control samples: theory and applications

Henn, Julian; Meindl, Kathrin

doi:10.1107/s2053273314027363

Cited by 10 publications

(4 citation statements)

References 23 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The residual density features on the map indicate noise in the experimental data and also hint toward modeling shortcomings, suggesting the need for further improvements to the model. The parabolic shape of the fractal distribution indicates the presence of Gaussian noise in the residual density and provides a benchmark for improving the model to be refined further when fractal distribution deviates from this characteristic shape possibly due to various systematic errors [14].…”

Section: R L (R) =mentioning

confidence: 99%

The Relevance of Experimental Charge Density Analysis in Unraveling Noncovalent Interactions in Molecular Crystals

et al. 2022

View full text Add to dashboard Cite

The work carried out by our research group over the last couple of decades in the context of quantitative crystal engineering involves the analysis of intermolecular interactions such as carbon (tetrel) bonding, pnicogen bonding, chalcogen bonding, and halogen bonding using experimental charge density methodology is reviewed. The focus is to extract electron density distribution in the intermolecular space and to obtain guidelines to evaluate the strength and directionality of such interactions towards the design of molecular crystals with desired properties. Following the early studies on halogen bonding interactions, several “sigma-hole” interaction types with similar electrostatic origins have been explored in recent times for their strength, origin, and structural consequences. These include interactions such as carbon (tetrel) bonding, pnicogen bonding, chalcogen bonding, and halogen bonding. Experimental X-ray charge density analysis has proved to be a powerful tool in unraveling the strength and electronic origin of such interactions, providing insights beyond the theoretical estimates from gas-phase molecular dimer calculations. In this mini-review, we outline some selected contributions from the X-ray charge density studies to the field of non-covalent interactions (NCIs) involving elements of the groups 14–17 of the periodic table. Quantitative insights into the nature of these interactions obtained from the experimental electron density distribution and subsequent topological analysis by the quantum theory of atoms in molecules (QTAIM) have been discussed. A few notable examples of weak interactions have been presented in terms of their experimental charge density features. These examples reveal not only the strength and beauty of X-ray charge density multipole modeling as an advanced structural chemistry tool but also its utility in providing experimental benchmarks for the theoretical studies of weak interactions in crystals.

show abstract

Section: R L (R) =mentioning

confidence: 99%

The Relevance of Experimental Charge Density Analysis in Unraveling Noncovalent Interactions in Molecular Crystals

et al. 2022

View full text Add to dashboard Cite

show abstract

“…We will conduct additional studies of the indicator of self-sufficiency in order to identify the relationship between the data presented in Table 2. For this, we will be using the statistical control methods, namely, the scatter chart proposed by A. Cohen, T. Tiplica, A. Kobi, J. Henn, K. Meindl (Cohen et al, 2016;Henn et al, Meindl, 2015). Correlation study indicators "production" and "import" are presented in Figure 1.…”

Section: Resultsmentioning

confidence: 99%

State regulation efficiency of food companies of Russia in sanction period

Baleevskikh

Katlishin

2020

Cuest. Pol.

View full text Add to dashboard Cite

The article is dedicated to the new political course of the Russian Federation, aimed at overcoming the economic blockade of the countries of Europe, as well as the United States. Effective management of food enterprises should take into account the new economic con-ditions for the functioning of the food economic subsector. In view of the crisis associated with the spread of coronavirus, falling oil prices, the ruble situation, the development of an economic course to adapt the Russian food industry becomes paramount. Therefore, the purpose of this article is a set of government measures to regulate the dairy food complex of the Russian Federation, both federally and regionally for the period 2008-2018. An analysis of the dynamics of milk industry indicators showed that the level of self-sufficiency for the period 2008-2018 was below the standard: 0.90. The study correlated the economics "im-port" and "self-sufficiency". Based on the data, it is concluded that the Russian Federation needs global innovation in the food industry mainly to the effective management of the agricultural dairy subsector.

show abstract

“…The measurements are corrected for multiple scattering, thermal diffuse scattering, absorption and extinction, and the electron density of a crystal is reconstructed by means of the fit of the analytical multipole model to the obtained Bragg structure factors. Due to the model deficiencies (Koritsanszky, Volkov Chodkiewicz, 2012), limited resolution and incomplete thermal deconvolution (Madsen, 2012;Henn & Meindl, 2015), reconstructed electron density is distorted by the random and model errors, which are maximal in the vicinity of the nuclei. Therefore, these regions should be excluded from consideration.…”

Section: Resultsmentioning

confidence: 99%

Quantum pressure focusing in solids: a reconstruction from experimental electron density

Tsirelson

Сташ

Tokatly

2019

Acta Crystallogr Sect B

View full text Add to dashboard Cite

Here an approach is presented for reconstructing the distribution of electronic internal quantum pressure in the electronic continuum of solids from the experimental electron density. Using the formalism of the density functional theory, the spatial inner-crystal map of the quantum pressure is obtained. The results are visualized via the indicator of quantum pressure focusing (IQPF) which reveals the regions where the pressure is concentrated or depleted due to quantum effects. IQPF contains all quantum electron-shell structure-forming contributions resulting from kinetic, exchange and correlation effects, and presents a clear picture of the chemical bond features in crystals with different type of bonding mechanisms.

show abstract

Statistical tests against systematic errors in data sets based on the equality of residual means and variances from control samples: theory and applications

Cited by 10 publications

References 23 publications

The Relevance of Experimental Charge Density Analysis in Unraveling Noncovalent Interactions in Molecular Crystals

The Relevance of Experimental Charge Density Analysis in Unraveling Noncovalent Interactions in Molecular Crystals

State regulation efficiency of food companies of Russia in sanction period

Quantum pressure focusing in solids: a reconstruction from experimental electron density

Contact Info

Product

Resources

About