يقترح هذا البحث طريقة جديدة لتقدير دالة كثافة الرابطة باستخدام تحليل المويجات كطريقة لامعلمية، من أجل الحصول على نتائج أكثر دقة وخالية من مشكلة تاثيرات الحدود التي تعاني منها طرائق التقدير اللامعلمية. اذ تعد طريقة المويجات طريقة اوتماتيكية للتعامل مع تاثيرات الحدود وذلك لانها لا تأخذ بنظر الاعتبار إذا كانت السلسلة الزمنية مستقرة او غير مستقرة. ولتقدير دالة كثافة الرابطة تم استعمال المحاكاة لتوليد البيانات وباستعمال خمسة دوال رابطة مختلفة مثل Gaussian وFrank وTawn وRotation Tawn وJoe وبخمسة أحجام مختلفة للعينات عند ثلاثة مستويات ارتباط موجبة، واعتمادًا على الحلول المتعددة، أظهرت النتائج أن تقدير دالة الكثافة الرابطة بطريقة المويجات عندما يكون مستوى الارتباط كانت الرابطة Gaussian في المرتبة الأولى تليها الرابطةFrank واحتلت الرابطة Joe المرتبة الأخيرة. اما في حالة الارتباطات المتوسطة والضعيفة كانت الرابطة Tawn في المرتبة الأولى تليها الرابطة Rotation Tawn في حين جاءت Gaussian بالمرتبة الأخيرة. بالاعتماد على المعايير (Root Mean Square Error, Akiake Information Criteria, and Logarithm likelihood criteria) ، وتبين من خلال الرسم (Contour plot) والشكل ثلاثي الابعاد (3D plot) لدوال الرابطة الحقيقية. فضلا عن اشكال التمهيد لكل منها باستخدام طريقة (ECDWT)، ويتضح من خلال الاشكال الدائرية ان توزيع مشاهدات الدالة الرابطة المقدرة بطريقة (ECDWT) كان دقيقا عند الاطراف بينما كان اقل دقة عند المركز لكل من الدوال Gaussian وTawn.
An abstract is a brief summary of a research article, thesis, Schiff base ligand (L) was prepared by the reaction of 4-aminantipyrine with o-phenylenediamine, the prepared ligand characterized by Micro elemental Analysis, FT. IR, UV-Vis, and 1H,13C-NMR spectroscopy.complexes of Mn(II), Co(II), Ni(II), Cu(II) and Hg(II) with Schiff base and 1,10-phenanthroline (Phen) have been investigated in aqueous ethanol with (1:1:1) (M:L:Phen). The prepared complexes were characterized using flame atomic absorption, (C. H. N) Analysis, FT. IR and UV-Vis spectroscopic methods as well as magnetic susceptibility and conductivity measurements. From the obtained data the octahedral structure was suggested for all complexes. The biological screening effects o
... Show MoreThis research explores the use of solid polymer electrolytes (SPEs) as a conductive medium for sodium ions in sodium‐ion batteries, presenting a possible alternative to traditional lithium‐ion battery technology. The researchers prepare SPEs with varying molecular weight ratios of polyacrylonitrile (PAN) and sodium tetrafluoroborate (NaBF4) using a solution casting method with dimethyl formamide as the solvent. Through optical absorbance measurements, we identified the PAN:NaBF4 (80:20) SPE composition as having the lowest energy band gap value (4.48 eV). This composition also exhibits high thermal stability based on thermogravimetric analysis results.
The new 4-[(7-chloro-2,1,3-benzoxadiazole)azo]-4,5-diphenyl imidazole (L) have been synthesized and characterized by micro elemental and thermal analyses as well as 1H.NMR, FT-IR, and UV-Vis spectroscopic techniques. (L) acts as a ligand coordinating with some metal ionsV(IV), Fe(III), Co(II), Ni(II), Cu(II), and Zn(II). Structures of the new compounds were characterized by elemental and thermal analyses as well as FT-IR and UV-Vis Spectra. The magnetic properties and electrical conductivities of metal complexes were also determined. Study of the nature of the complexes formed in ethanol following the mole ratio method.. The work also include a theoretical treatment of the formed complexes in the gas phase, this was done using the (hyperch
... Show MoreNew mixed ligand complexes of New Schiff base 4,4'- ((naphthalen-1-ylimino) methylene) dibenzene-1,3-diol and 8-hydroxy quinoline: Synthesis, Spectral Characterization, Thermal studies and Biological Activities
The adsorption ability of Iraqi initiated calcined granulated montmorillonite to adsorb Symmetrical Schiff Base Ligand 4,4’-[hydrazine-1, 2-diylidenebis (methan-1-yl-1-ylidene)) bis (2-methoxyphenol)] derived from condensation reaction of hydrazine hydrate and 4-hydroxy-3-methoxybenzaldehyde, from aqueous solutions has been investigated through columnar method.The ligand (H2L) adsorption found to be dependent on adsorbent dosage, initial concentration and contact time.All columnar experiments were carried out at three different pH values (5.5, 7and 8) using buffer solutions at flow rate of (3 drops/ min.),at room temperature (25±2)°C. The experimental isotherm data were analyzed using Langmuir, Freundlich and Temkin equations. The monol
... Show MoreEnticed by the present scenario of infectious diseases, four new Co(II), Ni(II), Cu(II), and Cd(II) complexes of Schiff base ligand were synthesized from 6,6′-((1E-1′E)(phenazine-2,3-dielbis(azanylidene)-bis-(methanylidene)-bis-(3-(diethylamino)phenol)) (
Green biosynthesized selenium nanoparticles from
The prostaglandins inside inflamed tissues are produced by cyclooxygenase-2 (COX-2), making it an important target for improving anti-inflammatory medications over a long period. Adverse effects have been related to the traditional usage of non-steroidal anti-inflammatory drugs (NSAIDs) for the treatment of inflammation, mainly centered around gastrointestinal (GI) complications. The current research involves the creation of a virtual library of innovative molecules showing similar drug properties via a structure-based drug design. A library that includes five novel derivatives of Diclofenac was designed. Subsequently, molecular docking through the Glide module and determining the binding free energy implementing the P
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