• 제목/요약/키워드: pK$_a$ Values

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A Study on Bayesian p-values

  • Hwnag, Hyungtae;Oh, Heejung
    • Communications for Statistical Applications and Methods
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    • 제9권3호
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    • pp.725-732
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    • 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
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    • 제26권4호
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    • pp.585-588
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    • 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
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    • 제57권2호
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    • pp.164-171
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    • 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
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    • 제21권1호
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    • pp.73-77
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    • 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.

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

  • 이화심;김명수;김진복;오상협
    • 대한화학회지
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    • 제42권4호
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    • pp.432-442
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    • 1998
  • $pH=-loga_H$ 정의에서 pH는 단일 이온의 활동도항을 포함하므로 단지 측정의 방법만으로는 결정되어질 수 없고 근사법을 필요로 한다. 근사법에 의한 pH 측정은 수소전극과 은/염화은 전극을 사용한 액간 접촉이 없는 cell의 기전력 측정으로부터 이루어지는 방법이며, 이 과정을 통해 pH 값이 인증된 pH의 일차 표준 물질을 얻을 수 있다. 일반적인 pH 미터와 전극을 검정하는 데에는 인증된 pH 값을 가지는 표준 완충용액을 사용하므로 표준 완충용액의 pH 값 정혹도는 실제 측정된 pH 값의 실효성을 제한할 수 있다. 본 연구에서는 정확한 pH의 측정을 위해서 pH 값을 인증할 수 있는 시스템을 구축하기 위한 제반의 연구를 수행하였으며, 이를 토대로 pH 1.6∼12.5의 범위에 해당하는 완충용액의 pH를 0.005 pH 단위 이내의 불확도로 인증하였다.

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

  • 선정연;김동재
    • 응용통계연구
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    • 제26권5호
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    • pp.797-806
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    • 2013
  • 메타분석은 이전의 연구들의 결과를 결합하기 위해 많은 분야에서 널리 사용된다. 메타분석 방법들 중에 p-value의 통합은 가장 단순한 방법이며 Tippett (1931), Fisher (1932) Stouffer 등 (1949) 등이 p-value를 통합하는 다양한 방법들을 제안하였다. 이 논문에서 우리는 지수분포에 기초한 새로운 p-value의 통합 방법을 제안하였다. 또한, 몬테카를로 모의시험 연구를 통해 제안된 방법과 이전의 방법들의 검정력을 비교하였다.

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

  • 김영희
    • 기본간호학회지
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    • 제14권4호
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    • pp.420-428
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    • 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.

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

  • Uzlasir, Turkan;Aktas, Nesimi;Gercekaslan, Kamil Emre
    • 한국축산식품학회지
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    • 제40권4호
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    • pp.551-562
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    • 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
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    • 제16권12호
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    • pp.1218-1222
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    • 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.

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

  • 김자홍;이계수
    • 대한화학회지
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    • 제24권1호
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    • pp.20-24
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    • 1980
  • Benzologous pyridine계 리간드의 프론티어전자밀도와 pK값을 단순 Huckel 분자궤도함수법을 이용하여 계산하였다. 이들 리간드의 양성자 첨가과정에서 이론적인 pK 값을 구하는 기본식을 유도하였으며, 이 식을 이용하여 계산한 pK값은 실험치와 잘 일치하였으며, 리간드내의 질소원자 위치에 대한 $\pi$ 전자밀도와 사이에는 병행관계가 성립됨을 보여주었다. 또한 리간드의 프론티어전자밀도의 분포로서 친전자적, 친핵적, 라디칼반응에 대하여 각각 조사하였다.

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