Search results for: molecular data

Authors: Marcela Parra-Vargas, Ana Sandoval-Rodriguez, Roberto Rodriguez-Echevarria, Jose Dominguez-Rosales, Juan Armendariz-Borunda

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Non-alcoholic fatty liver disease (NAFLD) is characterized by an excess of hepatic lipids, and it is to author’s best knowledge, the most prevalent chronic liver disorder. Anthocyanin-rich food consumption is linked to health benefits in metabolic disorders associated with obesity and NAFLD, although the precise functional role of anthocyanidin delphinidin (Dp) has yet to be established. The aim of this study was to investigate the effect of the Dp in NAFLD metabolic alterations by evaluating prevention or amelioration of hepatic lipid accumulation, as well as molecular mechanisms in two experimental obesity-related models of NALFD. In vitro: HepG2 cells were incubated with sodium palmitate (PA, 1 mM) to induce lipotoxic damage, and concomitantly treated with Dp (180 uM) for 24 h. Subsequently, total lipid accumulation was measured by colorimetric staining with Oil Red O, and total intrahepatic triglycerides were determined by an enzymatic assay. To assess molecular mechanisms, cells were pre-treated with PA for 24 h and then exposed to Dp for 1 h. In vivo: four-week-old male C57BL/6Nhsd mice were allocated in two main groups. Mice were fed with standard diet (control) or high-fat and high-carbohydrate diet (45% fat, HFD) for 16 wk to induce NAFLD. Then HFD was divided into subgroups: one treated orally with Dp (15 mg/kg bw, HFD-Dp) every day for 4 wk, while HFD group treated with vehicle (DMSO). Weight and fasting glucose were recorded weekly, while dietary ingestion was measured daily. Insulin tolerance test was performed at the end of treatment. Liver histology was evaluated with H&E and Masson’s trichrome stain. RT-PCR was used to evaluate gene expression and Western Blot to determine levels of protein in both experimental models. Parametric data were analyzed with one-way ANOVA and Tukey’s post-hoc test. Kruskal-Wallis and Mann-Whitney U test for non-parametric data, and P < 0.5 were considered significant. Dp prevented hepatic lipid accumulation by PA in HepG2 hepatocytes. Furthermore, Dp down-regulated gene expression of SREBP1c, FAS, and CPT1a without modifying AMPK phosphorylation levels. In vivo, Dp oral administration did not ameliorate lipid metabolic alterations raised by HFD. Adiposity, dietary ingestion, fasting glucose, and insulin sensitivity after Dp treatment remained similar to HFD group. Histological analysis showed hepatic damage in HFD groups and no differences between HFD and HFD-Dp groups were found. Hepatic gene expression of ACC and FAS were not altered by HFD. SREBP1c was similar in both HFD and HFD-Dp groups. No significant changes were observed in SREBP1c, ACC, and FAS adipose tissue gene expression by HFD or Dp treatment. Additionally, immunoblotting analysis revealed no changes in pathway SIRT1-LKB-AMPK and PPAR alpha by both HFD groups compared to control. In conclusion, the antioxidant Dp may provoke beneficial effects in the prevention of hepatic lipid accumulation. Nevertheless, the oral dose administrated in mice that simulated the total intake of anthocyanins consumed daily by humans has no effect as a treatment on hepatic lipid metabolic alterations and histological abnormalities associated with exposure to chronic HFD. A healthy lifestyle with regular intake of antioxidants such as anthocyanins may prevent metabolic alterations in NAFLD.

Keywords: anthocyanins, antioxidants, delphinidin, non-alcoholic fatty liver disease, obesity

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Authors: Justine Kiiza, Xu Jiafang

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The world’s demand for energy is increasing rapidly due to population growth and a reduction in shallow conventional oil and gas reservoirs, resorting to deeper and mostly unconventional reserves like shale oil and gas. Most shale formations contain a large amount of expansive sodium montmorillonite (Na-Mnt), due to high water adsorption, hydration, and when the drilling fluid filtrate enters the formation with high Mnt content, the wellbore wall can be unstable due to hydration and swelling, resulting to shrinkage, sticking, balling, time wasting etc., and well collapse in extreme cases causing complex downhole accidents and high well costs. Recently, polyamines like 1, 6 – hexane diamine (HEDA) have been used as typical drilling fluid shale inhibitors to minimize and/or cab clay mineral swelling and maintain the wellbore stability. However, their application is limited to shallow drilling due to their sensitivity to elevated temperature and pressure. Inorganic potassium salts i.e., KCl, have long been applied for restriction of shale formation hydration expansion in deep wells, but their use is limited due to toxicity. Understanding the adsorption behaviour of HEDA on Na-Mnt surfaces in present of organo-salts, organic K-salts e.g., HCO₂K - main component of organo-salt drilling fluid, is of great significance in explaining the inhibitory performance of polyamine inhibitors. Molecular dynamic simulations (MD) were applied to investigate the influence of HCO₂K and KCl on the adsorption mechanism of HEDA on the Na-Mnt surface. Simulation results showed that adsorption configurations of HEDA are mainly by terminal amine groups with a flat-lying alkyl hydrophobic chain. Its interaction with the clay surface decreased the H-bond number between H₂O-clay and neutralized the negative charge of the Mnt surface, thus weakening the surface hydration ability of Na-Mnt. The introduction of HCO₂K greatly improved inhibition ability, coordination of interlayer ions with H₂O as they were replaced by K+, and H₂O-HCOO- coordination reduced H₂O-Mnt interactions, mobility and transport capability of H₂O molecules were more decreased. While KCl showed little ability and also caused more hydration with time, HCO₂K can be used as an alternative for offshore drilling instead of toxic KCl, with a maximum concentration noted in this study as 1.65 wt%. This study provides a theoretical elucidation for the inhibition mechanism and adsorption characteristics of HEDA inhibitor on Na-Mnt surfaces in the presence of K+-salts and may provide more insight into the evaluation, selection, and molecular design of new clay-swelling high-performance WBDF systems used in oil and gas complex offshore drilling well sections.

Keywords: shale, hydration, inhibition, polyamines, organo-salts, simulation

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Authors: Seung Hwan Park, Cheng-Sool Park, Jun Seok Kim, Youngji Yoo, Daewoong An, Jun-Geol Baek

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Depending on the big data analysis becomes important, yield prediction using data from the semiconductor process is essential. In general, yield prediction and analysis of the causes of the failure are closely related. The purpose of this study is to analyze pattern affects the final test results using a die map based clustering. Many researches have been conducted using die data from the semiconductor test process. However, analysis has limitation as the test data is less directly related to the final test results. Therefore, this study proposes a framework for analysis through clustering using more detailed data than existing die data. This study consists of three phases. In the first phase, die map is created through fail bit data in each sub-area of die. In the second phase, clustering using map data is performed. And the third stage is to find patterns that affect final test result. Finally, the proposed three steps are applied to actual industrial data and experimental results showed the potential field application.

Keywords: die-map clustering, feature extraction, pattern recognition, semiconductor manufacturing process

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Authors: Afiq Juazer Rizal, Siti Zaleha Misnan, M. Zairi M. Yusof

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Seismic data is the fundamental tool utilized by exploration companies to determine potential hydrocarbon. However, the importance of seismic trace data will be undermined unless the geo-spatial component of the data is understood. Deriving a proposed well to be drilled from data that has positional ambiguity will jeopardize business decision and millions of dollars’ investment that every oil and gas company would like to avoid. Spatial integrity QC workflow has been introduced in PETRONAS to ensure positional errors within the seismic data are recognized throughout the exploration’s lifecycle from acquisition, processing, and seismic interpretation. This includes, amongst other tests, quantifying that the data is referenced to the appropriate coordinate reference system, survey configuration validation, and geometry loading verification. The direct outcome of the workflow implementation helps improve reliability and integrity of sub-surface geological model produced by geoscientist and provide important input to potential hazard assessment where positional accuracy is crucial. This workflow’s development initiative is part of a bigger geospatial integrity management effort, whereby nearly eighty percent of the oil and gas data are location-dependent.

Keywords: oil and gas exploration, PETRONAS, seismic data, spatial integrity QC workflow

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Authors: Rajan Vohra, Ravinder Singh Sawhney, Kunwar Partap Singh

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Electrical charge transport through two basic strands thymine and adenine of DNA have been investigated and analyzed using the jellium model approach. The FFT-2D computations have been performed for semi-empirical Extended Huckel Theory using atomistic tool kit to contemplate the charge transport metrics like current and conductance. The envisaged data is further evaluated in terms of transmission spectrum, HOMO-LUMO Gap and number of electrons. We have scrutinized the behavior of the devices in the range of -2V to 2V for a step size of 0.2V. We observe that both thymine and adenine can act as molecular devices when sandwiched between two gold probes. A prominent observation is a drop in HLGs of adenine and thymine when working as a device as compared to their intrinsic values and this is comparative more visible in case of adenine. The current in the thymine based device exhibit linear increase with voltage in spite of having low conductance. Further, the broader transmission peaks represent the strong coupling of electrodes to the scattering molecule (thymine). Moreover, the observed current in case of thymine is almost 3-4 times than that of observed for adenine. The NDR effect has been perceived in case of adenine based device for higher bias voltages and can be utilized in various future electronics applications.

Keywords: adenine, DNA, extended Huckel, thymine, transmission spectra

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Authors: Zhenqiu Liu

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Visualizing the heterogeneity within cell-populations for single-cell RNA-seq data is crucial for studying the functional diversity of a cell. However, because of the high level of noises, outlier, and dropouts, it is very challenging to measure the cell-to-cell similarity (distance), visualize and cluster the data in a low-dimension. Minimum volume embedding (MVE) projects the data into a lower-dimensional space and is a promising tool for data visualization. However, it is computationally inefficient to solve a semi-definite programming (SDP) when the sample size is large. Therefore, it is not applicable to single-cell RNA-seq data with thousands of samples. In this paper, we develop an efficient algorithm with an accelerated proximal gradient method and visualize the single-cell RNA-seq data efficiently. We demonstrate that the proposed approach separates known subpopulations more accurately in single-cell data sets than other existing dimension reduction methods.

Keywords: single-cell RNA-seq, minimum volume embedding, visualization, accelerated proximal gradient method

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Authors: Sara Ibn El Ahrache, Tajje-eddine Rachidi, Hassan Badir, Abderrahmane Sbihi

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Recently, there has been increasing confidence for a favorable usage of big data drawn out from the huge amount of information deposited in a cloud computing system. Data kept on such systems can be retrieved through the network at the user’s convenience. However, the data that users send include private information, and therefore, information leakage from these data is now a major social problem. The usage of secret sharing schemes for cloud computing have lately been approved to be relevant in which users deal out their data to several servers. Notably, in a (k,n) threshold scheme, data security is assured if and only if all through the whole life of the secret the opponent cannot compromise more than k of the n servers. In fact, a number of secret sharing algorithms have been suggested to deal with these security issues. In this paper, we present a Mapreduce implementation of Shamir’s secret sharing scheme to increase its performance and to achieve optimal security for cloud data. Different tests were run and through it has been demonstrated the contributions of the proposed approach. These contributions are quite considerable in terms of both security and performance.

Keywords: cloud computing, data security, Mapreduce, Shamir's secret sharing

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Authors: Kyle De Freitas, Margaret Bernard

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Enabling data mining analysis among a wider audience of educators is an active area of research within the educational data mining (EDM) community. The paper proposes a framework for developing an environment that caters for educators who have little technical data mining skills as well as for more advanced users with some data mining expertise. This framework architecture was developed through the review of the strengths and weaknesses of existing models in the literature. The proposed framework provides a modular architecture for future researchers to focus on the development of specific areas within the EDM process. Finally, the paper also highlights a strategy of enabling analysis through either the use of predefined questions or a guided data mining process and highlights how the developed questions and analysis conducted can be reused and extended over time.

Keywords: educational data mining, learning management system, learning analytics, EDM framework

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Authors: Ekatereine Abashidze, Nino Nazarashvili, Dali Gaganidze, Oleg Gorgadze, Mariam Aznarashvili, Eter Gvritishvili

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Potato is one of the leading agricultural crops in Georgia. Georgia produces early and late potato varieties in almost all regions. Potato production is equal to 25,000 ha and its average yield is 20-25 t/ha. Among the plant pests that limit potato production and quality, the potato cyst nematodes (Globodera pallida (Stone) Behrens and Globodera rostochiensis (Wollenveber) Behrens) are harmful around the world. PCN is among the most difficult plant pests to control. Cysts protected by a durable wall can survive for over 30 years . Control of PCN (G. pallida and G. rostochiensis) is regulated by Council Directive 2007/33/EE C. There was no legislative regulation of these pests in Georgia before 2016. By Resolution #302 from July 1, 2016, developed within the action plan of the DCFTA (Deep and Comprehensive Free Trade Area) the Government of Georgia established control over potato cyst nematodes. The Agreement about the legal acts approximation to EU legislation concerns the approval of rules of PCN control and research of these pests. Taking into consideration the above mentioned, it is necessary to study PCN (G. pallida and G. rostochiensis) in the potato-growing areas of Georgia. The aim of this research is to conduct survey of potato cyst nematodes (Globodera rostochiensis and G. pallida) in two geographically distinct regions of Georgia - Samtskhe - Javakheti and Svanetii and to identify the species G. Rostochiensis and G. Pallida by the morphological - morphometric and molecular methods. Soil samples were taken in each village, in a zig-zag pattern on the potato fields of the private sector, using the Metlitsky method. Samples were taken also from infested potato plant roots. To extract nematode cysts from soil samples Fanwick can be used according to standard methods by EPPO. Cysts were measured under a stereoscopic microscope (Leica M50). Identification of the nematod species was carried out according to morphological and morphometric characteristics of the cysts and larvae using appropriate protocols EPPO. For molecular identification, a multiplex PCR test was performed by the universal ITS5 and cyst nematodes’ (G. pallida, G. rostochiensis) specific primers. To identify the species of potato cyst nematodes (PCN) in two regions (Samtskhe-Javakheti and Svaneti) were taken 200 samples, among them: 80 samples in Samtskhe-Javakheti region and 120 in Svaneti region. Cysts of Globiodera spp. were revealed in 50 samples obtained from Samtskhe-Javakheti and 80 samples from Svaneti regions. Morphological, morphometric and molecular analysis of two forms of PCN found in investigated regions of Georgia shows that one form of PCN belongs to G. rostoshiensi; the second form is the different species of Globodera sp.t is the subject of future research. Despite the different geographic locations, larvae and cysts of G. rostoshiensi were found in both regions. But cysts and larvae of G. pallida were not reported. Acknowledgement: The research has been supported by the Shota Rustaveli National Scientific Foundation of Georgia: Project # FR17_235.

Keywords: cyst nematode, globodera rostochiensis, globodera pallida, morphologic-morphometric measurement

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Authors: Vikrum Malhotra, Manpreet Kaur, Ayesha Ghotto

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Background: Cardiac registries such as ACC Percutaneous Coronary Intervention Registry require high quality data to be abstracted, including data elements such as nuclear cardiology, diagnostic coronary angiography, and PCI. Introduction: The audit tool created is used by data abstractors to provide data audits and assess the accuracy and inter-rater reliability of abstraction performed by the abstractors for a health system. This audit tool solution has been developed across 13 registries, including ACC/NCDR registries, PCI, STS, Get with the Guidelines. Methodology: The data audit tool was used to audit internal registry abstraction for all data elements, including stress test performed, type of stress test, data of stress test, results of stress test, risk/extent of ischemia, diagnostic catheterization detail, and PCI data elements for ACC/NCDR PCI registries. This is being used across 20 hospital systems internally and providing abstraction and audit services for them. Results: The data audit tool had inter-rater reliability and accuracy greater than 95% data accuracy and IRR score for the PCI registry in 50 PCI registry cases in 2021. Conclusion: The tool is being used internally for surgical societies and across hospital systems. The audit tool enables the abstractor to be assessed by an external abstractor and includes all of the data dictionary fields for each registry.

Keywords: abstraction, cardiac registry, cardiovascular registry, registry, data

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Authors: Claudia Matassa, Matthias Hohne, Dominic Ormerod, Yamini Satyawali

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Chiral amines integrate the backbone of several active pharmaceutical ingredients (APIs) used in modern medicine for the treatment of a vast range of diseases. Despite the demand, their synthesis remains challenging. Besides a range of chemicals and enzymatical methods, chiral amine synthesis using transaminases (EC 2.6.1.W) represents a useful alternative to access this important class of compounds. Even though transaminases exhibit excellent stereo and regioselectivity and the potential for high yield, the reaction suffers from a number of challenges, including the thermodynamic equilibrium, product inhibition, and low substrate solubility. In this work, we demonstrate a membrane assisted strategy for addressing these challenges. It involves the use of high molecular weight (HMW) amine donors for the transaminase-catalyzed synthesis of 4-phenyl-2-butylamine in both aqueous and organic solvent media. In contrast to common amine donors such as alanine or isopropylamine, these large molecules, provided in excess for thermodynamic equilibrium shifting, are easily retained by commercial nanofiltration membranes; thus a selective permeation of the desired smaller product amine is possible. The enzymatic transamination in aqueous media, combined with selective product removal shifted the equilibrium enhancing substrate conversion by an additional 25% compared to the control reaction. Along with very efficient amine product removal, there was undesirable loss of ketone substrate and low product concentration was achieved. The system was therefore further improved by performing the reaction in organic solvent (n-heptane). Coupling the reaction system with membrane-assisted product removal resulted in a highly concentrated and relatively pure ( > 97%) product solution. Moreover, a product yield of 60% was reached, compared to 15% without product removal.

Keywords: amine donor, chiral amines, in situ product removal, transamination

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Authors: Seyed Esmail Seyedi Bariran, Laysheng Ewe, Amy Ling

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Since supplier selection appears as a vital decision, selecting supplier based on the best and most accurate ways has a lot of importance for enterprises. In this study, a new Artificial Intelligence approach is exerted to remove weaknesses of supplier selection. The paper has three parts. First part is choosing the appropriate criteria for assessing the suppliers’ performance. Next one is collecting the data set based on experts. Afterwards, the data set is divided into two parts, the training data set and the testing data set. By the training data set the best structure of GEP and ANN are selected and to evaluate the power of the mentioned methods the testing data set is used. The result obtained shows that the accuracy of GEP is more than ANN. Moreover, unlike ANN, a mathematical equation is presented by GEP for the supplier selection.

Keywords: supplier selection, automotive supply chains, ANN, GEP

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Authors: Yasuyuki Takahashi, Maya Yamashita, Kyoko Saito

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In general, dynamic SPECT data acquisition needs a few minutes for one rotation. Thus, the time-activity curve (TAC) derived from the dynamic SPECT is relatively coarse. In order to effectively shorten the interval, between data points, we adopted a 180-degree interpolation method. This method is already used for reconstruction of the X-ray CT data. In this study, we applied this 180-degree interpolation method to SPECT and investigated its effectiveness.To briefly describe the 180-degree interpolation method: the 180-degree data in the second half of one rotation are combined with the 180-degree data in the first half of the next rotation to generate a 360-degree data set appropriate for the time halfway between the first and second rotations. In both a phantom and a patient study, the data points from the interpolated images fell in good agreement with the data points tracking the accumulation of 99mTc activity over time for appropriate region of interest. We conclude that data derived from interpolated images improves the apparent time resolution of dynamic SPECT.

Keywords: dynamic SPECT, time resolution, 180-degree interpolation method, 99mTc-GSA.

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Authors: Irmak Karaduman, Tugba Corlu, Sezin Galioglu, Burcu Akata, M. Ali Yildirim, Aytunç Ateş, Selim Acar

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Breath analysis represents a promising non-invasive, fast and cost-effective alternative to well-established diagnostic and monitoring techniques such as blood analysis, endoscopy, ultrasonic and tomographic monitoring. Portable, non-invasive, and low-cost breath analysis devices are becoming increasingly desirable for monitoring different diseases, especially asthma. Beacuse of this, NO gas sensing at low concentrations has attracted progressive attention for clinical analysis in asthma. Recently, nanomaterials based sensors are considered to be a promising clinical and laboratory diagnostic tool, because its large surface–to–volume ratio, controllable structure, easily tailored chemical and physical properties, which bring high sensitivity, fast dynamic processand even the increasing specificity. Among various nanomaterials, semiconducting metal oxides are extensively studied gas-sensing materials and are potential sensing elements for breathanalyzer due to their high sensitivity, simple design, low cost and good stability.The sensitivities of metal oxide semiconductor gas sensors can be enhanced by adding noble metals. Doping contents, distribution, and size of metallic or metal oxide catalysts are key parameters for enhancing gas selectivity as well as sensitivity. By manufacturing doping MOS structures, it is possible to develop more efficient sensor sensing layers. Zeolites are perhaps the most widely employed group of silicon-based nanoporous solids. Their well-defined pores of sub nanometric size have earned them the name of molecular sieves, meaning that operation in the size exclusion regime is possible by selecting, among over 170 structures available, the zeolite whose pores allow the pass of the desired molecule, while keeping larger molecules outside.In fact it is selective adsorption, rather than molecular sieving, the mechanism that explains most of the successful gas separations achieved with zeolite membranes. In view of their molecular sieving and selective adsorption properties, it is not surprising that zeolites have found use in a number of works dealing with gas sensing devices. In this study, the Cu doped ZnO nanostructure film was produced by SILAR method and investigated the NO gas sensing properties. To obtain the selectivity of the sample, the gases including CO,NH3,H2 and CH4 were detected to compare with NO. The maximum response is obtained at 85 C for 20 ppb NO gas. The sensor shows high response to NO gas. However, acceptable responses are calculated for CO and NH3 gases. Therefore, there are no responses obtain for H2 and CH4 gases. Enhanced to selectivity, Cu doped ZnO nanostructure film was coated with zeolite A thin film. It is found that the sample possess an acceptable response towards NO hardly respond to CO, NH3, H2 and CH4 at room temperature. This difference in the response can be expressed in terms of differences in the molecular structure, the dipole moment, strength of the electrostatic interaction and the dielectric constant. The as-synthesized thin film is considered to be one of the extremely promising candidate materials in electronic nose applications. This work is supported by The Scientific and Technological Research Council of Turkey (TUBİTAK) under Project No, 115M658 and Gazi University Scientific Research Fund under project no 05/2016-21.

Keywords: Cu doped ZnO, electrical characterization, gas sensing, zeolite

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Authors: Sakshi Piplani, Ajit Kumar

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Valproic acid (VPA) is the first synthetic therapeutic agent used to treat epileptic disorders, which account for affecting nearly 1% world population. Teratogenicity caused by VPA has prompted the search for next generation drug with better efficacy and lower side effects. Recent studies have posed HDAC8 as direct target of VPA that causes the teratogenic effect in foetus. We have employed molecular dynamics (MD) and docking simulations to understand the binding mode of VPA and their analogues onto HDAC8. A total of twenty 3D-structures of human HDAC8 isoforms were selected using BLAST-P search against PDB. Multiple sequence alignment was carried out using ClustalW and PDB-3F07 having least missing and mutated regions was selected for study. The missing residues of loop region were constructed using MODELLER and energy was minimized. A set of 216 structural analogues (>90% identity) of VPA were obtained from Pubchem and ZINC database and their energy was optimized with Chemsketch software using 3-D CHARMM-type force field. Four major neurotransmitters (GABAt, SSADH, α-KGDH, GAD) involved in anticonvulsant activity were docked with VPA and its analogues. Out of 216 analogues, 75 were selected on the basis of lower binding energy and inhibition constant as compared to VPA, thus predicted to have anti-convulsant activity. Selected hHDAC8 structure was then subjected to MD Simulation using licenced version YASARA with AMBER99SB force field. The structure was solvated in rectangular box of TIP3P. The simulation was carried out with periodic boundary conditions and electrostatic interactions and treated with Particle mesh Ewald algorithm. pH of system was set to 7.4, temperature 323K and pressure 1atm respectively. Simulation snapshots were stored every 25ps. The MD simulation was carried out for 20ns and pdb file of HDAC8 structure was saved every 2ns. The structures were analysed using castP and UCSF Chimera and most stabilized structure (20ns) was used for docking study. Molecular docking of 75 selected VPA-analogues with PDB-3F07 was performed using AUTODOCK4.2.6. Lamarckian Genetic Algorithm was used to generate conformations of docked ligand and structure. The docking study revealed that VPA and its analogues have more affinity towards ‘hydrophobic active site channel’, due to its hydrophobic properties and allows VPA and their analogues to take part in van der Waal interactions with TYR24, HIS42, VAL41, TYR20, SER138, TRP137 while TRP137 and SER138 showed hydrogen bonding interaction with VPA-analogues. 14 analogues showed better binding affinity than VPA. ADMET SAR server was used to predict the ADMET properties of selected VPA analogues for predicting their druggability. On the basis of ADMET screening, 09 molecules were selected and are being used for in-vivo evaluation using Danio rerio model.

Keywords: HDAC8, docking, molecular dynamics simulation, valproic acid

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Authors: Yomna Ibrahim El-Gazzar, Hussien Ibrahim El-Subbagh, Hanan Hanaa Georgey, Ghada S. Hassan Hassan

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Dihydrofolate reductase (DHFR) is an enzyme that has pivotal importance in biochemistry and medicinal chemistry. It catalyzes the reduction of dihydrofolate to tetrahydrofolate and intimately couples with thymidylate synthase. Thymidylate synthase is a crucial enzyme that catalyzes the reductive methylation of (dUMP) to (dTMP) utilizing N5, N10-methylenetetrahydrofolate as a cofactor. A new series of 2-substituted thio-quinazolin-4-one analogs was designed that possessed electron withdrawing or donating functional groups (Cl or OCH3) at position 6- or 7-, 4-methoxyphenyl function at position 3-.The thiol function is used to connect to either 1,2,4-triazole, or 1,3,4-thiadiazole via a methylene bridge. Most of the functional groups designed to be accommodated on the quinazoline ring such as thioether, alkyl to increase lipid solubility of polar compounds, a character very much needed in the nonclassical DHFR inhibitors. The target compounds were verified with spectral data and elemental analysis. DHFR inhibitions, as well as antitumor activity, were applied on three cell lines (MCF-7, CACO-2, HEPG-2).

Keywords: nonclassical antifolates, DHFR Inhibitors, antitumor activity, quinazoline ring

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Authors: Srinivas Vangari

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In the era of big data, ensuring the accuracy, consistency, and reliability of critical data assets is crucial for data-driven enterprises. Master Data Management (MDM) plays a crucial role in this endeavor. This paper investigates the role of Artificial Intelligence (AI) in enhancing MDM, focusing on how AI-driven solutions can automate and optimize various stages of the master data lifecycle. By integrating AI (Quantitative and Qualitative Analysis) into processes such as data creation, maintenance, enrichment, and usage, organizations can achieve significant improvements in data quality and operational efficiency. Quantitative analysis is employed to measure the impact of AI on key metrics, including data accuracy, processing speed, and error reduction. For instance, our study demonstrates an 18% improvement in data accuracy and a 75% reduction in duplicate records across multiple systems post-AI implementation. Furthermore, AI’s predictive maintenance capabilities reduced data obsolescence by 22%, as indicated by statistical analyses of data usage patterns over a 12-month period. Complementing this, a qualitative analysis delves into the specific AI-driven strategies that enhance MDM practices, such as automating data entry and validation, which resulted in a 28% decrease in manual errors. Insights from case studies highlight how AI-driven data cleansing processes reduced inconsistencies by 25% and how AI-powered enrichment strategies improved data relevance by 24%, thus boosting decision-making accuracy. The findings demonstrate that AI significantly enhances data quality and integrity, leading to improved enterprise performance through cost reduction, increased compliance, and more accurate, real-time decision-making. These insights underscore the value of AI as a critical tool in modern data management strategies, offering a competitive edge to organizations that leverage its capabilities.

Keywords: artificial intelligence, master data management, data governance, data quality

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Authors: Inigo de Miguel Beriain

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Genetic data of deceased persons are of great interest for both biomedical research and clinical use. This is due to several reasons. On the one hand, many of our diseases have a genetic component; on the other hand, we share genes with a good part of our biological family. Therefore, it would be possible to improve our response considerably to these pathologies if we could use these data. Unfortunately, at the present moment, the status of data on the deceased is far from being satisfactorily resolved by the EU data protection regulation. Indeed, the General Data Protection Regulation has explicitly excluded these data from the category of personal data. This decision has given rise to a fragmented legal framework on this issue. Consequently, each EU member state offers very different solutions. For instance, Denmark considers the data as personal data of the deceased person for a set period of time while some others, such as Spain, do not consider this data as such, but have introduced some specifically focused regulations on this type of data and their access by relatives. This is an extremely dysfunctional scenario from multiple angles, not least of which is scientific cooperation at the EU level. This contribution attempts to outline a solution to this dilemma through an alternative proposal. Its main hypothesis is that, in reality, health data are, in a sense, a rara avis within data in general because they do not refer to one person but to several. Hence, it is possible to think that all of them can be considered data subjects (although not all of them can exercise the corresponding rights in the same way). When the person from whom the data were obtained dies, the data remain as personal data of his or her biological relatives. Hence, the general regime provided for in the GDPR may apply to them. As these are personal data, we could go back to thinking in terms of a general prohibition of data processing, with the exceptions provided for in Article 9.2 and on the legal bases included in Article 6. This may be complicated in practice, given that, since we are dealing with data that refer to several data subjects, it may be complex to refer to some of these bases, such as consent. Furthermore, there are theoretical arguments that may oppose this hypothesis. In this contribution, it is shown, however, that none of these objections is of sufficient substance to delegitimize the argument exposed. Therefore, the conclusion of this contribution is that we can indeed build a general framework on the processing of personal data of deceased persons in the context of the GDPR. This would constitute a considerable improvement over the current regulatory framework, although it is true that some clarifications will be necessary for its practical application.

Keywords: collective data conceptual issues, data from deceased people, genetic data protection issues, GDPR and deceased people

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Authors: N. Boukabcha, Y. Megrouss, N. Benhalima, S. Yahiaoui, A. Chouaih, F. Hamzaoui

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We present the electron density analysis of organic compound 4-methyl-N-[(5- nitrothiophen-2-ylmethylidene)] aniline with chemical formula C12H10N2O2S. Indeed, determining the electrostatic properties of nonlinear optical organic compounds requires knowledge of the distribution of the electron density with high precision. On the other hand, a structural analysis is performed. Two methods are used to obtain the structure, X-ray diffraction and theoretical calculation with density functional theory (DFT). The electron density study is performed using the Mopro program1503 based on the multipolar model of Hansen and Coppens. Electron density analysis allows determination of the value and orientation of the dipole moment. The net atomic charges, electrostatic potential and the molecular dipole moment have been determined in order to understand the nature of inter- and intramolecular charge transfer. The study reveals the nature of intermolecular interactions including charge transfer and hydrogen bonds in the title compound. Crystallographic data: monoclinic system - space group P21 / n. Celle parameters: a = 4.7606 (4) Å, b = 22.415 (2) Å, c = 10.7008 (15) Å, β = 92.566 (13) 0, V = 1140.7 (2) Å3, Z = 4, R = 0.0034 for 2693 observed reflections.

Keywords: electron density, dipole moment, electrostatic potential, DFT, Mopro

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Authors: Jerlin George, R. Chitra

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The devices with sensors that can monitor your temperature, heart rate, and other vital signs and link to the internet, known as the Internet of Things (IoT), have completely transformed the way we control health. Providing real-time health data, these sensors improve diagnostics and treatment outcomes. Security and privacy matters when IoT comes into play in healthcare. Cyberattacks on centralized database systems are also a problem. To solve these challenges, this project uses blockchain technology coupled with proxy re-encryption to secure health data. ThingSpeak IoT cloud analyzes the collected data and turns them into blockchain transactions which are safely kept on the DriveHQ cloud. Transparency and data integrity are ensured by blockchain, and secure data sharing among authorized users is made possible by proxy re-encryption. This results in a health monitoring system that preserves the accuracy and confidentiality of data while reducing the safety risks of IoT-driven healthcare applications.

Keywords: IoT, healthcare, sensors, EHRs, blockchain, proxy re-encryption, data privacy, data security

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Authors: Abdullah I. Alkraiji, Thomas W. Jackson, Ian Murray

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The proliferation of health data standards today is somewhat overlapping and conflicting, resulting in market confusion and leading to increasing proprietary interests. The government role and support in standardization for health data are thought to be crucial in order to establish credible standards for the next decade, to maximize interoperability across the health sector, and to decrease the risks associated with the implementation of non-standard systems. The normative literature missed out the exploration of the different steps required to be undertaken by the government towards the development of national health data standards. Based on the lessons learned from a qualitative study investigating the different issues to the adoption of health data standards in the major tertiary hospitals in Saudi Arabia and the opinions and feedback from different experts in the areas of data exchange and standards and medical informatics in Saudi Arabia and UK, a list of steps required towards the development of national health data standards was constructed. Main steps are the existence of: a national formal reference for health data standards, an agreed national strategic direction for medical data exchange, a national medical information management plan and a national accreditation body, and more important is the change management at the national and organizational level. The outcome of this study can be used by academics and practitioners to develop the planning of health data standards, and in particular those in developing countries.

Keywords: interoperabilty, medical data exchange, health data standards, case study, Saudi Arabia

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Authors: Hediyeh Talebi, Shokoofeh Ghiam, Changiz Eslahchi

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Traditionally, Alzheimer’s disease research has focused on genes with significant fold changes, potentially neglecting subtle but biologically important alterations. Our study introduces an integrative approach that highlights genes crucial to underlying biological processes, regardless of their fold change magnitude. Alzheimer's Single-cell RNA-seq data related to the peripheral blood mononuclear cells (PBMC) was extracted from the Gene Expression Omnibus (GEO). After quality control, normalization, scaling, batch effect correction, and clustering, differentially expressed genes (DEGs) were identified with adjusted p-values less than 0.05. These DEGs were categorized based on cell-type, resulting in four datasets, each corresponding to a distinct cell type. To distinguish between cells from healthy individuals and those with Alzheimer's, an adversarial autoencoder with a classifier was employed. This allowed for the separation of healthy and diseased samples. To identify the most influential genes in this classification, the weight matrices in the network, which includes the encoder and classifier components, were multiplied, and focused on the top 20 genes. The analysis revealed that while some of these genes exhibit a high fold change, others do not. These genes, which may be overlooked by previous methods due to their low fold change, were shown to be significant in our study. The findings highlight the critical role of genes with subtle alterations in diagnosing Alzheimer's disease, a facet frequently overlooked by conventional methods. These genes demonstrate remarkable discriminatory power, underscoring the need to integrate biological relevance with statistical measures in gene prioritization. This integrative approach enhances our understanding of the molecular mechanisms in Alzheimer’s disease and provides a promising direction for identifying potential therapeutic targets.

Keywords: alzheimer's disease, single-cell RNA-seq, neural networks, blood biomarkers

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Authors: Foteini Zagklavara, Peter Jimack, Nikil Kapur, Ozz Querin, Harvey Thompson

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The invention and development of the Polymerase Chain Reaction (PCR) technology have revolutionised molecular biology and molecular diagnostics. There is an urgent need to optimise their performance of those devices while reducing the total construction and operation costs. The present study proposes a CFD-enabled optimisation methodology for continuous flow (CF) PCR devices with serpentine-channel structure, which enables the trade-offs between competing objectives of DNA amplification efficiency and pressure drop to be explored. This is achieved by using a surrogate-enabled optimisation approach accounting for the geometrical features of a CF μPCR device by performing a series of simulations at a relatively small number of Design of Experiments (DoE) points, with the use of COMSOL Multiphysics 5.4. The values of the objectives are extracted from the CFD solutions, and response surfaces created using the polyharmonic splines and neural networks. After creating the respective response surfaces, genetic algorithm, and a multi-level coordinate search optimisation function are used to locate the optimum design parameters. Both optimisation methods produced similar results for both the neural network and the polyharmonic spline response surfaces. The results indicate that there is the possibility of improving the DNA efficiency by ∼2% in one PCR cycle when doubling the width of the microchannel to 400 μm while maintaining the height at the value of the original design (50μm). Moreover, the increase in the width of the serpentine microchannel is combined with a decrease in its total length in order to obtain the same residence times in all the simulations, resulting in a smaller total substrate volume (32.94% decrease). A multi-objective optimisation is also performed with the use of a Pareto Front plot. Such knowledge will enable designers to maximise the amount of DNA amplified or to minimise the time taken throughout thermal cycling in such devices.

Keywords: PCR, optimisation, microfluidics, COMSOL

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Authors: SangWon Han, MuWook Pyeon, Sujung Moon, DaeKyo Seo

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Recently, technologies based on three-dimensional (3D) space information are being developed and quality of life is improving as a result. Research on real-time digital map (RDM) is being conducted now to provide 3D space information. RDM is a service that creates and supplies 3D space information in real time based on location/shape detection. Research subjects on RDM include the construction of 3D space information with matching image data, complementing the weaknesses of image acquisition using multi-source data, and data collection methods using big data. Using RDM will be effective for space analysis using 3D space information in a U-City and for other space information utilization technologies.

Keywords: RDM, multi-source data, big data, U-City

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Authors: Nieto Bernal Wilson, Carmona Suarez Edgar

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The organizations have structured and unstructured information in different formats, sources, and systems. Part of these come from ERP under OLTP processing that support the information system, however these organizations in OLAP processing level, presented some deficiencies, part of this problematic lies in that does not exist interesting into extract knowledge from their data sources, as also the absence of operational capabilities to tackle with these kind of projects.  Data Warehouse and its applications are considered as non-proprietary tools, which are of great interest to business intelligence, since they are repositories basis for creating models or patterns (behavior of customers, suppliers, products, social networks and genomics) and facilitate corporate decision making and research. The following paper present a structured methodology, simple, inspired from the agile development models as Scrum, XP and AUP. Also the models object relational, spatial data models, and the base line of data modeling under UML and Big data, from this way sought to deliver an agile methodology for the developing of data warehouses, simple and of easy application. The methodology naturally take into account the application of process for the respectively information analysis, visualization and data mining, particularly for patterns generation and derived models from the objects facts structured.

Keywords: data warehouse, model data, big data, object fact, object relational fact, process developed data warehouse

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Authors: Fayyaz Rasool, Shakeela Parveen

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The studies on genetic diversity of Labeo rohita by using molecular markers were carried out to investigate the genetic structure by RAPAD marker and the levels of polymorphism and similarity amongst the different groups of five populations of wild and farmed types. The samples were collected from different five locations as representatives of wild and hatchery raised populations. RAPAD data for Jaccard’s coefficient by following the un-weighted Pair Group Method with Arithmetic Mean (UPGMA) for Hierarchical Clustering of the similar groups on the basis of similarity amongst the genotypes and the dendrogram generated divided the randomly selected individuals of the five populations into three classes/clusters. The variance decomposition for the optimal classification values remained as 52.11% for within class variation, while 47.89% for the between class differences. The Principal Component Analysis (PCA) for grouping of the different genotypes from the different environmental conditions was done by Spearman Varimax rotation method for bi-plot generation of the co-occurrence of the same genotypes with similar genetic properties and specificity of different primers indicated clearly that the increase in the number of factors or components was correlated with the decrease in eigenvalues. The Kaiser Criterion based upon the eigenvalues greater than one, first two main factors accounted for 58.177% of cumulative variability.

Keywords: variation, clustering, PCA, wild, hatchery, RAPAD, Labeo rohita

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Authors: Go Bong Choi, Shin Je Lee, Sung Jin Yoo, Gibaek Lee, Jong Min Lee

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In South Korea, it is difficult to obtain data for statistical pipe assessment. In this paper, to address these issues, we find that various statistical model presented before is how data mixed with noise and are whether apply in South Korea. Three major type of model is studied and if data is presented in the paper, we add noise to data, which affects how model response changes. Moreover, we generate data from model in paper and analyse effect of noise. From this we can find robustness and applicability in Korea of each model.

Keywords: proportional hazard model, survival model, water main deterioration, ecological sciences

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Authors: Anusha Konduru, Zhiyong Shan, Preethi Santhanam, Vinod Namboodiri, Rajiv Bagai

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Mobile applications are increasing in a significant amount, each to address the requirements of many users. However, the quick developments and enhancements are resulting in many underlying defects. Android apps create and handle a large variety of 'instance' data that has to persist across runs, such as the current navigation route, workout results, antivirus settings, or game state. Due to the nature of Android, an app can be paused, sent into the background, or killed at any time. If the instance data is not saved and restored between runs, in addition to data loss, partially-saved or corrupted data can crash the app upon resume or restart. However, it is difficult for the programmer to manually test this issue for all the activities. This results in the issue of data loss that the data entered by the user are not saved when there is any interruption. This issue can degrade user experience because the user needs to reenter the information each time there is an interruption. Automated testing to detect such data loss is important to improve the user experience. This research proposes a tool, DroidDL, a data loss detector for Android, which detects the instance data loss from a given android application. We have tested 395 applications and found 12 applications with the issue of data loss. This approach is proved highly accurate and reliable to find the apps with this defect, which can be used by android developers to avoid such errors.

Keywords: Android, automated testing, activity, data loss

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Authors: Shikha Rani, Neeta Sehgal, Vipin Kumar Verma, Om Prakash

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Introduction: Fish is an important protein source for humans and has great economic value. Fish cultures are affected due to various anthropogenic activities that lead to bacterial and viral infections. Aeromonas hydrophila is a fish pathogenic bacterium that causes several aquaculture outbreaks throughout the world and leads to huge mortalities. In this study, plants of no commercial value were used to investigate their immunostimulatory, antioxidant, anti-inflammatory, anti-bacterial, and disease resistance potential in fish against Aeromonas hydrophila, through fish feed fortification. Methods: The plant was dried at room temperature in the shade, dissolved in methanol, and analysed for biological compounds through GC-MS/MS. DPPH, FRAP, Phenolic, and flavonoids were estimated following standardized protocols. In silico molecular docking was also performed to validate its broad-spectrum activities based on binding affinity with specific proteins. Fish were divided into four groups (n=6; total 30 in a group): Group 1, non-challenged fish (fed on a non-supplemented diet); Group 2, fish challenged with bacteria (fed on a non-supplemented diet); Group 3 and 4, fish challenged with bacteria (A. hydrophila) and fed on plant supplemented feed at 2.5% and 5%. Blood was collected from the fish on 0, 7th, 14th, 21st, and 28th days. Serum was separated for glutamic-oxaloacetic transaminase (SGOT), serum glutamic pyruvic transaminase (SGPT), alkaline phosphatase assay (ALP), lysozyme activity assay, superoxide dismutase assay (SOD), lipid peroxidation assay (LPO) and molecular parameters (including cytokine levels) were estimated through ELISA. The phagocytic activity of macrophages from the spleen and head kidney, along with quantitative analysis of immune-related genes, were analysed in different tissue samples. The digestive enzymes (Pepsin, Trypsin, and Chymotrypsin) were also measured to evaluate the effect of plant-supplemented feed on freshwater fish. Results and Discussion: GC-MS/MS analysis of a methanolic extract of plant validated the presence of key compounds having antioxidant, anti-inflammatory, anti-bacterial, anti-inflammatory, and immunomodulatory activities along with disease resistance properties. From biochemical investigations like ABTS, DPPH, and FRAP, the amount of total flavonoids, phenols, and promising binding affinities towards different proteins in molecular docking analysis helped us to realize the potential of this plant that can be used for investigation in the supplemented feed of fish. Measurement liver function tests, ALPs, oxidation-antioxidant enzyme concentrations, and immunoglobulin concentrations in the experimental groups (3 and 4) showed significant improvement as compared to the positive control group. The histopathological evaluation of the liver, spleen, and head kidney supports the biochemical findings. The isolated macrophages from the group fed on supplemented feed showed a higher percentage of phagocytosis and a phagocytic index, indicating an enhanced cell-mediated immune response. Significant improvements in digestive enzymes were also observed in fish fed on supplemented feed, even after weekly challenges with bacteria. Hence, the plant-fortified feed can be recommended as a regular feed to enhance fish immunity and disease resistance against the Aeromonas hydrophila infection after confirmation from the field trial.

Keywords: immunostimulation, antipathogen, plant fortified feed, macrophages, GC-MS/MS, in silico molecular docking

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Authors: James Moir

Abstract:

The mainstay of Big Data is prediction in that it allows practitioners, researchers, and policy analysts to predict trends based upon the analysis of large and varied sources of data. These can range from changing social and political opinions, patterns in crimes, and consumer behaviour. Big Data has therefore shifted the criterion of success in science from causal explanations to predictive modelling and simulation. The 19th-century science sought to capture phenomena and seek to show the appearance of it through causal mechanisms while 20th-century science attempted to save the appearance and relinquish causal explanations. Now 21st-century science in the form of Big Data is concerned with the prediction of appearances and nothing more. However, this pulls social science back in the direction of a more rule- or law-governed reality model of science and away from a consideration of the internal nature of rules in relation to various practices. In effect Big Data offers us no more than a world of surface appearance and in doing so it makes disappear any context-specific conceptual sensitivity.

Keywords: big data, appearance, disappearance, surface, epistemology

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