• Title/Summary/Keyword: pK$_a$ Values

Search Result 8,278, Processing Time 0.047 seconds

A Study on Bayesian p-values

  • Hwnag, Hyungtae;Oh, Heejung
    • Communications for Statistical Applications and Methods
    • /
    • v.9 no.3
    • /
    • pp.725-732
    • /
    • 2002
  • P-values are often perceived as measurements of degree of compatibility between the current data and the hypothesized model. In this paper, a new concept of Bayesian p-values is proposed and studied under the non-informative prior distributions, which can be thought as the Bayesian counterparts of the classical p-values in the sense of using the concept of significance level. The performances of the proposed Bayesian p-values are compared with those of the classical p-values through several examples.

Gas Phase Proton Affinity, Basicity, and pKa Values for Nitrogen Containing Heterocyclic Aromatic Compounds

  • Hwang, Sun-Gu;Jang, Yun-Hee;Chung, Doo-Soo
    • Bulletin of the Korean Chemical Society
    • /
    • v.26 no.4
    • /
    • pp.585-588
    • /
    • 2005
  • Bipyridine and its derivatives have been widely used as the ligands in transition metal complexes. The proton affinities of pyridine derivatives were calculated using an ab initio quantum mechanical method (B3LYP with various double zeta and triple zeta basis sets) in combination with the Poisson-Boltzmann continuum solvation model. Van der Waals radii of the atoms in the heterocyclic rings for the solvation energy calculation were set to values determined to reproduce the $pK_a$ values of guanine and oxoguanine derivatives and that of chlorine was optimized to reproduce the experimental values of relating compounds. The $pK_a$ values for the heterocyclic ring compounds were in agreement with the experimental values with a mean unsigned error of 0.45 $pK_a$ units.

Study of Protonation Behaviour and Distribution Ratios of Hydroxamic Acids in Hydrochloric and Perchloric Acid Solutions Through Hammett Acidity Function, Bunnett-Olsen and Excess Acidity Method

  • Agarwal, Manisha;Singh, Priyanka;Pande, Rama
    • Korean Chemical Engineering Research
    • /
    • v.57 no.2
    • /
    • pp.164-171
    • /
    • 2019
  • The protonation parameters, dissociation constants ($pK_{BH^+}$) of conjugate acid, slope values (m, ${\phi}$ and $m^*$) and correlation coefficients (r) of hydroxamic acids were determined by Hammett acidity function method, Bunnett-Olsen method and excess acidity method in hydrochloric and perchloric acid solutions. Effect of acid concentration on partition and percentage protonation was also studied. $pK_{BH^+}$ values show that hydroxamic acids do not behave as Hammett bases, but hydroxamic acids behave as weak bases in strong acidic solutions. The values of $pK_{BH^+}$ obtained through Bunnett-Olsen method and excess acidity method were compared with the Hammett acidity function. ChemAxon's MarvinSketch 6.1.5 software was also used for determining $pK_a$, pI and microspecies distribution (%) of hydroxamic acids with pH. Hydrogen donor and acceptor values and logD were also obtained. The results show that N-p-chlorophenyl-4-bromobenzohydroxamic acid has the highest $pK_a$ and lowest logD values. On the contrary, N-phenyl-3,5-dinitrobenzohydroxamic acid has lowest the $pK_a$ and highest logD values.

Effect of pH on Rheological Properties of Dysphagia-Oriented Thickened Water

  • Yoon, Seung-No;Yoo, Byoungseung
    • Preventive Nutrition and Food Science
    • /
    • v.21 no.1
    • /
    • pp.73-77
    • /
    • 2016
  • Flow and dynamic rheological properties of thickened waters prepared with commercial food thickeners were investigated at different pH levels (3, 4, 5, 6, and 7). The commercial xanthan gum (XG)-based thickener (thickener A) and starch-based thickener (thickener B), which have been commonly used in a domestic hospital and nursing home for patients with swallowing difficulty (dysphagia) in Korea, were selected in this study. Thickened samples with both thickeners at different pH levels showed high shear-thinning flow behaviors (n=0.08~0.22). Thickened samples at pH 3 showed higher n values and lower consistency index (K) values when compared to those at other pH levels. The K values of thickener A increased with an increase in pH level, while the n values decreased, showing that the flow properties greatly depended on pH. There were no noticeable changes in the K values of thickener B between pH 4 and 7. At pH 3, the thickened water with thickener A showed a higher storage modulus (G') value, while that with thickener B showed a lower G'. These rheological parameters exhibited differences in rheological behaviors between XG-based and starch-based thickeners, indicating that the rheological properties of thickened waters appear to be greatly influenced by the acidic condition and the type of food thickener. Appropriately selecting a commercial food thickener seems to be greatly important for the preparation of thickened acidic fluids with desirable rheological properties for safe swallowing.

Studies on the Standardization of pH Measurement System (pH 측정 시스템의 표준화에 관한 연구)

  • Lee, Hwa Shim;Kim, Myung Soo;Kim, Jin Bok;Oh, Sang Hyup
    • Journal of the Korean Chemical Society
    • /
    • v.42 no.4
    • /
    • pp.432-442
    • /
    • 1998
  • Since the definition of pH, $pH=-Ioga_H$ is based on a single ion activity, pH values can not be determined with measurement itself, but require an approximation method. They are derived from EMF measurement of a liquid junction free cell using hydrogen and Ag/AgCl electrodes. Primary standard materials with certified pH values can be obtained with this approximation method. Standard buffer solutions are used to calibrate pH meters. Thus the accuracy of the pH values of standard buffer solutions limits the reliability of measured pH values can be obtained with this approximation method. Standard buffer solution are used to calibrate pH meters. Thus the accuracy of the pH values of standard buffer solutions limits the reliability of measured pH values of sample solutions. To certify the pH values, we have established the system for the primary standard measurement and certified the pH of buffer solutions in the range of 1.6∼12.5 pH unit within uncertainty of ${\pm}0.005$ pH unit.

  • PDF

New Method for Combining P-values in Meta-Analysis (메타분석에서 새로운 P-Value 결합 방법)

  • Seon, Jeongyeon;Kim, Dongjae
    • The Korean Journal of Applied Statistics
    • /
    • v.26 no.5
    • /
    • pp.797-806
    • /
    • 2013
  • Meta-analysis is used in variety of areas to synthesize the results of previous studies. Among the methods for Meta-analysis, combining p-values is the simplest method; in addition Tippett (1931), Fisher (1932), Stuoffer at al. (1949), proposed various methods to combine p-values. We propose a new method to combine p-values based on exponential distribution. A Monte Carlo simulation study compares the power of the proposed methods with previous methods.

Changes in Nursing Values and Nursing Professional Attitudes after Practical Education Based Fundamental Nursing Practice Education (일 대학 간호학생의 기본간호학 실습교육 인식에 따른 실습교육 전 후 간호가치관과 간호전문직 태도에 관한 연구)

  • Kim, Yeong-Hee
    • Journal of Korean Academy of Fundamentals of Nursing
    • /
    • v.14 no.4
    • /
    • pp.420-428
    • /
    • 2007
  • Purpose: This study was to examine nursing values and attitudes toward nursing professions after fundamental nursing practice education. Method: The participants were 166 first-year students. Values and professional attitude were measured. Results: Nursing values increased to 4.49(${\pm}.42$) after 1st semester and 4.64(${\pm}.35$) after 2nd semester from 4.32(${\pm}.47$) before the education(t=7.71, p= .000). Nursing professional attitude also increased to 3.95(${\pm}.49$) after 1st semester and 4.20(${\pm}.45$) after 2nd semester(t=9.1, p= .000). While voluntary applicants have showed a significant difference in nursing values since they started college education(t=3.34, p=.001), partially voluntarily applicants showed after finishing the 1st semester(t=-3.02, p=.002). Regarding nursing professional attitude of voluntary applicants, there was a significant difference between starting college education(t=2.35, p=.020) and finishing the 1st semester(t=-2.66, p= .008). Interest in fundamental nursing practice had a significant correlation with satisfaction(r=.301, p=.000) and nursing values(r=.163, p=.035). Nursing values had a significant correlation with nursing professional attitude(r=.590, p=.000). Conclusion: The fundamental nursing practice is effective in changing nursing values and nursing professional attitude in students taking the course.

  • PDF

Pumpkin Seed Oil as a Partial Animal Fat Replacer in Bologna-type Sausages

  • Uzlasir, Turkan;Aktas, Nesimi;Gercekaslan, Kamil Emre
    • Food Science of Animal Resources
    • /
    • v.40 no.4
    • /
    • pp.551-562
    • /
    • 2020
  • Beef fat was replaced with cold press pumpkin seed oil (PSO; 0%, 5%, 15%, and 20%) in the production of bologna-type sausages. A value of pH, water-holding capacity (WHC), jelly-fat separation, emulsion stability and viscosity values were determined in meat batters. Thiobarbituric acid reactive substances (TBARS), color, and textural characteristics (TPA, shear test, penetration test) were determined in end-product at 1, 7, 14, 21, and 28 days of storage at 4℃. The pH values were varied between 6.06 and 6.08. With the increase in the level of PSO in meat batters, there was a significant increase in WHC, jelly-fat separation and viscosity values (p<0.05) while a significant decrease in emulsion stability (p<0.05). TBARS values of sausages were found to be significantly higher than in the control group (p<0.05), and this trend continued during storage. Increasing of PSO level were caused a significant increase in L* and b* values while a decrease in a* value (p<0.05). Hardness, adhesiveness and chewiness values were significantly reduced whereas cohesiveness and resilience values increased (p<0.05). Maximum shear force and work of shear was significantly decreased as the level of PSO increased (p<0.05). Hardness, work of penetration and the resistance during the withdrawal of the probe values (penetration tests) increased significantly with the increase in the level of PSO (p<0.05). These results indicate that PSO has potential to be use as a replacement of animal-based fats in the production of bologna-type sausages.

Acidities of Benzyltetrahydrothiophenium Halides in Water. A Simple Method of Estimation

  • 조봉래;김용관;한만소;오광진
    • Bulletin of the Korean Chemical Society
    • /
    • v.16 no.12
    • /
    • pp.1218-1222
    • /
    • 1995
  • The pKa values of benzyltetrahydrothiophenium halides 1a-f in water have been estimated by measuring the absorbances of the solution in aqueous hydroxide ion solution. Assuming that the ratios of the activity coefficients remains close to unity, the absorbance of the solution can be expressed as A/[SH]o=(εSH+εS-K[OH-])/(1+K[OH-]), where A, [SH]o, K, εSH, and εS- are the absorbance of solution, the initial concentration of 1a-f, the equilibrium constant, and the extinction coefficients for SH and S-, respectively. The εS- and K values that best fit with this equation were calculated by a nonlinear regression analysis with a large number of absorbance data determined at different [OH-] and [SH]o. The pKa values of the SH were then calculated with the relationship Ka=-log K+14. The validity of this method has been demonstrated by the excellent agreements between the experimental and literature pKa values of three organic acids. The pKa values of 1a-f estimated by this method are in the range of 12.5-15.3 and correlate well with the Hammett equation. The large negative deviation for the pKa values of 1e and 1f from the Hammett plot has been attributed to the extra hydrogen bonding between the phenyl group and water molecules attracted by the hydrophilic substituents.

Application of HMO for Reactivity of the Benzologous Pyridine Ligands (Ⅱ) (Benzologous Pyridine 계 리간드의 반응성에 대한 HMO 의 응용(제 2보))

  • Ja Hong Kim;Gae Soo Lee
    • Journal of the Korean Chemical Society
    • /
    • v.24 no.1
    • /
    • pp.20-24
    • /
    • 1980
  • The frontier electron densities and pK values for benzologous pyridine ligands are calculated using the HMO. Linear regression formula for pK in protonation of ligands is derived from the electron densities and observed pK values. The calculated pK values are in agreement with those of experimental values and a parallelism is shown between pK and qN. The reactivities for electrophilic, nucleophilic and radical reactions have also been calculated respectively by frontier electron densities.

  • PDF