Search results for: automated glycan assignment
Commenced in January 2007
Frequency: Monthly
Edition: International
Paper Count: 1056

Search results for: automated glycan assignment

276 Localization of Frontal and Temporal Speech Areas in Brain Tumor Patients by Their Structural Connections with Probabilistic Tractography

Authors: B.Shukir, H.Woo, P.Barzo, D.Kis

Abstract:

Preoperative brain mapping in tumors involving the speech areas has an important role to reduce surgical risks. Functional magnetic resonance imaging (fMRI) is the gold standard method to localize cortical speech areas preoperatively, but its availability in clinical routine is difficult. Diffusion MRI based probabilistic tractography is available in head MRI. It’s used to segment cortical subregions by their structural connectivity. In our study, we used probabilistic tractography to localize the frontal and temporal cortical speech areas. 15 patients with left frontal tumor were enrolled to our study. Speech fMRI and diffusion MRI acquired preoperatively. The standard automated anatomical labelling atlas 3 (AAL3) cortical atlas used to define 76 left frontal and 118 left temporal potential speech areas. 4 types of tractography were run according to the structural connection of these regions to the left arcuate fascicle (FA) to localize those cortical areas which have speech functions: 1, frontal through FA; 2, frontal with FA; 3, temporal to FA; 4, temporal with FA connections were determined. Thresholds of 1%, 5%, 10% and 15% applied. At each level, the number of affected frontal and temporal regions by fMRI and tractography were defined, the sensitivity and specificity were calculated. At the level of 1% threshold showed the best results. Sensitivity was 61,631,4% and 67,1523,12%, specificity was 87,210,4% and 75,611,37% for frontal and temporal regions, respectively. From our study, we conclude that probabilistic tractography is a reliable preoperative technique to localize cortical speech areas. However, its results are not feasible that the neurosurgeon rely on during the operation.

Keywords: brain mapping, brain tumor, fMRI, probabilistic tractography

Procedia PDF Downloads 132
275 Determination of the Stability of Haloperidol Tablets and Phenytoin Capsules Stored in the Inpatient Dispensary System (Swisslog) by the Respective HPLC and Raman Spectroscopy Assay

Authors: Carol Yue-En Ong, Angelina Hui-Min Tan, Quan Liu, Paul Chi-Lui Ho

Abstract:

A public general hospital in Singapore has recently implemented an automated unit-dose machine in their inpatient dispensary, Swisslog, with the objective of reducing human error and improving patient safety. However, a concern in stability arises as tablets are removed from their original packaging (bottled loose tablets/capsules) and are repackaged into individual, clear plastic wrappers as unit doses in the system. Drugs that are light-sensitive and hygroscopic would be more susceptible to degradation as the wrapper does not offer full protection. Hence, this study was carried out to study the stability of haloperidol tablets and phenytoin capsules that are light-sensitive and hygroscopic respectively. Validated HPLC-UV assays were first established for quantification of these two compounds. The medications involved were put in the Swisslog and sampled every week for one month. The collected data was analysed and showed no degradation over time. This study also explored an alternative approach for drug stability determination-Raman spectroscopy. The advantage of Raman spectroscopy is its high time efficiency and non-destructive nature. The results suggest that drug degradation can indeed be detected using Raman microscopy, but further research is needed to establish this approach for quantification or qualification of compounds. NanoRam®, a portable Raman spectrocope was also used alongside Raman microscopy but was unsuccessful in detecting degradation in this study.

Keywords: drug stability, haloperidol, HPLC, phenytoin, raman spectroscopy, Swisslog

Procedia PDF Downloads 317
274 Plant Identification Using Convolution Neural Network and Vision Transformer-Based Models

Authors: Virender Singh, Mathew Rees, Simon Hampton, Sivaram Annadurai

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Plant identification is a challenging task that aims to identify the family, genus, and species according to plant morphological features. Automated deep learning-based computer vision algorithms are widely used for identifying plants and can help users narrow down the possibilities. However, numerous morphological similarities between and within species render correct classification difficult. In this paper, we tested custom convolution neural network (CNN) and vision transformer (ViT) based models using the PyTorch framework to classify plants. We used a large dataset of 88,000 provided by the Royal Horticultural Society (RHS) and a smaller dataset of 16,000 images from the PlantClef 2015 dataset for classifying plants at genus and species levels, respectively. Our results show that for classifying plants at the genus level, ViT models perform better compared to CNN-based models ResNet50 and ResNet-RS-420 and other state-of-the-art CNN-based models suggested in previous studies on a similar dataset. ViT model achieved top accuracy of 83.3% for classifying plants at the genus level. For classifying plants at the species level, ViT models perform better compared to CNN-based models ResNet50 and ResNet-RS-420, with a top accuracy of 92.5%. We show that the correct set of augmentation techniques plays an important role in classification success. In conclusion, these results could help end users, professionals and the general public alike in identifying plants quicker and with improved accuracy.

Keywords: plant identification, CNN, image processing, vision transformer, classification

Procedia PDF Downloads 68
273 Seafarers Safety, Watch-Keeping and Navigation

Authors: Sunday Moses Ojelabi

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Safety is the protection of the crew, passenger and equipment itself, as well as those living and working near bodies of water, from hazardous situations. To assure safety, watch keeping is paramount because neglecting your watchkeeping can lead to hazardous situations. Navigation is the assignment of a sailor to a specific route on a vessel to operate. Navigation is the process of planning, managing, and directing a vessel safely to the desired destination with the aid of intense and efficient watch keeping. Safety, i,e, all measures done to preserve the welfare of marine life, maritime infrastructure, facilities, ships, offshore installations, crew, and passengers, as well as the preservation of navigation and the ease of maritime trade, are referred to as safety measures;. When it comes to health, the absence of a proper first aid kit will affect injured sailors and passengers. Not using goggles while shipping, ear muffs, etc., in the course of maintenance can be hazardous. Watchkeeping: i.e the specific dutiies assigned to a personnel in a vessel to see to its continous smooth functionality. Your lookout or watch officer [officer on navigational duty] must be active at all times in the course of duty. Navigation refers to the technique of precisely determining a craft or vehicle's position and directing its motion along a particular course. The seafarers are not being put through regular seminars, training, and orientations. In parts of West Africa, sailors go to school without being able to secure jobs until their papers expire. For that, they won’t go for another Standard Trainning Certification and Watch keeping for Seafarers to upgrade their certificate. In light of this, they are not familiar with the new vessels in the country, and for this, they can`t meet the safety, watch keeping, and navigation standards. Also, shipping companies and ship owners are being selfish by not putting the proper things needed onboard regarding safety, watchkeeping, and navigational equipment. The questions raised in these presentations are the breakdown of the safety activities, watch keeping effectiveness, and navigational accuracy. All safety and watch keeping regulations should be applied efficiently. The problem identified includes a lack of safety instruments onboard vessels in African waters. Also, inadequate proper watchkeeping due to the excess workload on the seafarers can lead to an improper lookout, which gives room to collision, hijacking, and piracy. The impact of this research is to inform African seafarers, shipping companies, and ship owners of the necessary information concerning the safety of their lives and that of their passengers, cargo, and equipment.

Keywords: standard of training, certification, watch keeping for seafarers, navigation, safety, watchkeeping

Procedia PDF Downloads 55
272 iCount: An Automated Swine Detection and Production Monitoring System Based on Sobel Filter and Ellipse Fitting Model

Authors: Jocelyn B. Barbosa, Angeli L. Magbaril, Mariel T. Sabanal, John Paul T. Galario, Mikka P. Baldovino

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The use of technology has become ubiquitous in different areas of business today. With the advent of digital imaging and database technology, business owners have been motivated to integrate technology to their business operation ranging from small, medium to large enterprises. Technology has been found to have brought many benefits that can make a business grow. Hog or swine raising, for example, is a very popular enterprise in the Philippines, whose challenges in production monitoring can be addressed through technology integration. Swine production monitoring can become a tedious task as the enterprise goes larger. Specifically, problems like delayed and inconsistent reports are most likely to happen if counting of swine per pen of which building is done manually. In this study, we present iCount, which aims to ensure efficient swine detection and counting that hastens the swine production monitoring task. We develop a system that automatically detects and counts swine based on Sobel filter and ellipse fitting model, given the still photos of the group of swine captured in a pen. We improve the Sobel filter detection result through 8-neigbhorhood rule implementation. Ellipse fitting technique is then employed for proper swine detection. Furthermore, the system can generate periodic production reports and can identify the specific consumables to be served to the swine according to schedules. Experiments reveal that our algorithm provides an efficient way for detecting swine, thereby providing a significant amount of accuracy in production monitoring.

Keywords: automatic swine counting, swine detection, swine production monitoring, ellipse fitting model, sobel filter

Procedia PDF Downloads 290
271 Exploring the Intersection Between the General Data Protection Regulation and the Artificial Intelligence Act

Authors: Maria Jędrzejczak, Patryk Pieniążek

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The European legal reality is on the eve of significant change. In European Union law, there is talk of a “fourth industrial revolution”, which is driven by massive data resources linked to powerful algorithms and powerful computing capacity. The above is closely linked to technological developments in the area of artificial intelligence, which has prompted an analysis covering both the legal environment as well as the economic and social impact, also from an ethical perspective. The discussion on the regulation of artificial intelligence is one of the most serious yet widely held at both European Union and Member State level. The literature expects legal solutions to guarantee security for fundamental rights, including privacy, in artificial intelligence systems. There is no doubt that personal data have been increasingly processed in recent years. It would be impossible for artificial intelligence to function without processing large amounts of data (both personal and non-personal). The main driving force behind the current development of artificial intelligence is advances in computing, but also the increasing availability of data. High-quality data are crucial to the effectiveness of many artificial intelligence systems, particularly when using techniques involving model training. The use of computers and artificial intelligence technology allows for an increase in the speed and efficiency of the actions taken, but also creates security risks for the data processed of an unprecedented magnitude. The proposed regulation in the field of artificial intelligence requires analysis in terms of its impact on the regulation on personal data protection. It is necessary to determine what the mutual relationship between these regulations is and what areas are particularly important in the personal data protection regulation for processing personal data in artificial intelligence systems. The adopted axis of considerations is a preliminary assessment of two issues: 1) what principles of data protection should be applied in particular during processing personal data in artificial intelligence systems, 2) what regulation on liability for personal data breaches is in such systems. The need to change the regulations regarding the rights and obligations of data subjects and entities processing personal data cannot be excluded. It is possible that changes will be required in the provisions regarding the assignment of liability for a breach of personal data protection processed in artificial intelligence systems. The research process in this case concerns the identification of areas in the field of personal data protection that are particularly important (and may require re-regulation) due to the introduction of the proposed legal regulation regarding artificial intelligence. The main question that the authors want to answer is how the European Union regulation against data protection breaches in artificial intelligence systems is shaping up. The answer to this question will include examples to illustrate the practical implications of these legal regulations.

Keywords: data protection law, personal data, AI law, personal data breach

Procedia PDF Downloads 26
270 Multi-objective Rationality Optimisation for Robotic-fabrication-oriented Free-form Timber Structure Morphology Design

Authors: Yiping Meng, Yiming Sun

Abstract:

The traditional construction industry is unable to meet the requirements for novel fabrication and construction. Automated construction and digital design have emerged as industry development trends that compensate for this shortcoming under the backdrop of Industrial Revolution 4.0. Benefitting from more flexible working space and more various end-effector tools compared to CNC methods, robot fabrication and construction techniques have been used in irregular architectural design. However, there is a lack of a systematic and comprehensive design and optimisation workflow considering geometric form, material, and fabrication methods. This paper aims to propose a design optimisation workflow for improving the rationality of a free-form timber structure fabricated by the robotic arm. Firstly, the free-form surface is described by NURBS, while its structure is calculated using the finite element analysis method. Then, by considering the characteristics and limiting factors of robotic timber fabrication, strain energy and robustness are set as optimisation objectives to optimise structural morphology by gradient descent method. As a result, an optimised structure with axial force as the main force and uniform stress distribution is generated after the structure morphology optimisation process. With the decreased strain energy and the improved robustness, the generated structure's bearing capacity and mechanical properties have been enhanced. The results prove the feasibility and effectiveness of the proposed optimisation workflow for free-form timber structure morphology design.

Keywords: robotic fabrication, free-form timber structure, Multi-objective optimisation, Structural morphology, rational design

Procedia PDF Downloads 169
269 Sustainability Assessment of Food Delivery with Last-Mile Delivery Droids, A Case Study at the European Commission's JRC Ispra Site

Authors: Ada Garus

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This paper presents the outcomes of the sustainability assessment of food delivery with a last-mile delivery service introduced in a real-world case study. The methodology used in the sustainability assessment integrates multi-criteria decision-making analysis, sustainability pillars, and scenario analysis to best reflect the conflicting needs of stakeholders involved in the last mile delivery system. The case study provides an application of the framework to the food delivery system of the Joint Research Centre of the European Commission where three alternative solutions were analyzed I) the existent state in which individuals frequent the local cantine or pick up their food, using their preferred mode of transport II) the hypothetical scenario in which individuals can only order their food using the delivery droid system III) a scenario in which the food delivery droid based system is introduced as a supplement to the current system. The environmental indices are calculated using a simulation study in which decision regarding the food delivery is predicted using a multinomial logit model. The vehicle dynamics model is used to predict the fuel consumption of the regular combustion engines vehicles used by the cantine goers and the electricity consumption of the droid. The sustainability assessment allows for the evaluation of the economic, environmental, and social aspects of food delivery, making it an apt input for policymakers. Moreover, the assessment is one of the first studies to investigate automated delivery droids, which could become a frequent addition to the urban landscape in the near future.

Keywords: innovations in transportation technologies, behavioural change and mobility, urban freight logistics, innovative transportation systems

Procedia PDF Downloads 173
268 Water Quality Trading with Equitable Total Maximum Daily Loads

Authors: S. Jamshidi, E. Feizi Ashtiani, M. Ardestani, A. Feizi Ashtiani

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Waste load allocation (WLA) strategies usually intend to find economical policies for water resource management. Water quality trading (WQT) is an approach that uses discharge permit market to reduce total environmental protection costs. This primarily requires assigning discharge limits known as total maximum daily loads (TMDLs). These are determined by monitoring organizations with respect to the receiving water quality and remediation capabilities. The purpose of this study is to compare two approaches of TMDL assignment for WQT policy in small catchment area of Haraz River, in north of Iran. At first, TMDLs are assigned uniformly for the whole point sources to keep the concentrations of BOD and dissolved oxygen (DO) at the standard level at checkpoint (terminus point). This was simply simulated and controlled by Qual2kw software. In the second scenario, TMDLs are assigned using multi objective particle swarm optimization (MOPSO) method in which the environmental violation at river basin and total treatment costs are minimized simultaneously. In both scenarios, the equity index and the WLA based on trading discharge permits (TDP) are calculated. The comparative results showed that using economically optimized TMDLs (2nd scenario) has slightly more cost savings rather than uniform TMDL approach (1st scenario). The former annually costs about 1 M$ while the latter is 1.15 M$. WQT can decrease these annual costs to 0.9 and 1.1 M$, respectively. In other word, these approaches may save 35 and 45% economically in comparison with command and control policy. It means that using multi objective decision support systems (DSS) may find more economical WLA, however its outcome is not necessarily significant in comparison with uniform TMDLs. This may be due to the similar impact factors of dischargers in small catchments. Conversely, using uniform TMDLs for WQT brings more equity that makes stakeholders not feel that much envious of difference between TMDL and WQT allocation. In addition, for this case, determination of TMDLs uniformly would be much easier for monitoring. Consequently, uniform TMDL for TDP market is recommended as a sustainable approach. However, economical TMDLs can be used for larger watersheds.

Keywords: waste load allocation (WLA), water quality trading (WQT), total maximum daily loads (TMDLs), Haraz River, multi objective particle swarm optimization (MOPSO), equity

Procedia PDF Downloads 374
267 IoT-Based Early Identification of Guava (Psidium guajava) Leaves and Fruits Diseases

Authors: Daudi S. Simbeye, Mbazingwa E. Mkiramweni

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Plant diseases have the potential to drastically diminish the quantity and quality of agricultural products. Guava (Psidium guajava), sometimes known as the apple of the tropics, is one of the most widely cultivated fruits in tropical regions. Monitoring plant health and diagnosing illnesses is an essential matter for sustainable agriculture, requiring the inspection of visually evident patterns on plant leaves and fruits. Due to minor variations in the symptoms of various guava illnesses, a professional opinion is required for disease diagnosis. Due to improper pesticide application by farmers, erroneous diagnoses may result in economic losses. This study proposes a method that uses artificial intelligence (AI) to detect and classify the most widespread guava plant by comparing images of its leaves and fruits to datasets. ESP32 CAM is responsible for data collection, which includes images of guava leaves and fruits. By comparing the datasets, these image formats are used as datasets to help in the diagnosis of plant diseases through the leaves and fruits, which is vital for the development of an effective automated agricultural system. The system test yielded the most accurate identification findings (99 percent accuracy in differentiating four guava fruit diseases (Canker, Mummification, Dot, and Rust) from healthy fruit). The proposed model has been interfaced with a mobile application to be used by smartphones to make a quick and responsible judgment, which can help the farmers instantly detect and prevent future production losses by enabling them to take precautions beforehand.

Keywords: early identification, guava plants, fruit diseases, deep learning

Procedia PDF Downloads 48
266 Automated Weight Painting: Using Deep Neural Networks to Adjust 3D Mesh Skeletal Weights

Authors: John Gibbs, Benjamin Flanders, Dylan Pozorski, Weixuan Liu

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Weight Painting–adjusting the influence a skeletal joint has on a given vertex in a character mesh–is an arduous and time con- suming part of the 3D animation pipeline. This process generally requires a trained technical animator and many hours of work to complete. Our skiNNer plug-in, which works within Autodesk’s Maya 3D animation software, uses Machine Learning and data pro- cessing techniques to create a deep neural network model that can accomplish the weight painting task in seconds rather than hours for bipedal quasi-humanoid character meshes. In order to create a properly trained network, a number of challenges were overcome, including curating an appropriately large data library, managing an arbitrary 3D mesh size, handling arbitrary skeletal architectures, accounting for extreme numeric values (most data points are near 0 or 1 for weight maps), and constructing an appropriate neural network model that can properly capture the high frequency alter- ation between high weight values (near 1.0) and low weight values (near 0.0). The arrived at neural network model is a cross between a traditional CNN, deep residual network, and fully dense network. The resultant network captures the unusually hard-edged features of a weight map matrix, and produces excellent results on many bipedal models.

Keywords: 3d animation, animation, character, rigging, skinning, weight painting, machine learning, artificial intelligence, neural network, deep neural network

Procedia PDF Downloads 244
265 Assessment of Osteocalcin and Homocysteine Levels in Saudi Female Patients with Type II Diabetes Mellitus

Authors: Walaa Mohammed Saeed

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Studies suggest a crosstalk between bone and metabolism through Osteocalcin (OC), a bone-derived protein that plays an important role in regulating glucose and fat metabolism. Studies relate type II Diabetes Mellitus (DMII) with Homocysteine (Hcy) and cardiovascular diseases (CVD). This study investigates the relationship between levels of OC, Hcy, and DMII in 85 subjects of which 50 were diabetic female patients (29–65 years) and 35 healthy controls. OC and Hcy levels were measured in fasting blood samples using immunoassay analyzer. Fasting serum glucose, glycated hemoglobin, lipid profile, were estimated by automated Siemens Dimension XP auto-analyzer. A significant increase in the frequency of low OC levels (p < 0.001) and high Hcy levels (p < 0.001) was detected in diabetic patients compared to controls (chi-squared test). Using ANOVA test, patients were divided into tertiles based on plasma OC and Hcy levels; fasting serum glucose varied inversely with OC but directly with Hcy tertiles (p=0.049, p=0.033 respectively). Atherogenic Index of Plasma (AIP=Log TG/HDL) predicts that diabetic patients with 36% high and 15% intermediate cardiovascular risk had increased frequency of low OC levels compared to low-risk patients (p=0.047). Another group of diabetic patients with 39% high and 11% intermediate CVD risk had increased frequency of high Hcy levels (p=0.033). A significant negative correlation existed between OC and glucose (r = -0.318; p = 0.035) while correlation between glucose level and Hcy (r = 0.851 p=0.022) was positive. Hence, low serum OC levels and high Hcy levels were associated with impaired glucose metabolism that may increase cardiovascular risk in DMII.

Keywords: osteocalcin, homocysteine, type 2 diabetes, cardiovascular

Procedia PDF Downloads 126
264 Development of an Integrated Route Information Management Software

Authors: Oluibukun G. Ajayi, Joseph O. Odumosu, Oladimeji T. Babafemi, Azeez Z. Opeyemi, Asaleye O. Samuel

Abstract:

The need for the complete automation of every procedure of surveying and most especially, its engineering applications cannot be overemphasized due to the many demerits of the conventional manual or analogue approach. This paper presents the summarized details of the development of a Route Information Management (RIM) software. The software, codenamed ‘AutoROUTE’, was encoded using Microsoft visual studio-visual basic package, and it offers complete automation of the computational procedures and plan production involved in route surveying. It was experimented using a route survey data (longitudinal profile and cross sections) of a 2.7 km road which stretches from Dama to Lunko village in Minna, Niger State, acquired with the aid of a Hi-Target DGPS receiver. The developed software (AutoROUTE) is capable of computing the various simple curve parameters, horizontal curve, and vertical curve, and it can also plot road alignment, longitudinal profile, and cross-section with a capability to store this on the SQL incorporated into the Microsoft visual basic software. The plotted plans with AutoROUTE were compared with the plans produced with the conventional AutoCAD Civil 3D software, and AutoROUTE proved to be more user-friendly and accurate because it plots in three decimal places whereas AutoCAD plots in two decimal places. Also, it was discovered that AutoROUTE software is faster in plotting and the stages involved is less cumbersome compared to AutoCAD Civil 3D software.

Keywords: automated systems, cross sections, curves, engineering construction, longitudinal profile, route surveying

Procedia PDF Downloads 108
263 Process Optimization and Automation of Information Technology Services in a Heterogenic Digital Environment

Authors: Tasneem Halawani, Yamen Khateeb

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With customers’ ever-increasing expectations for fast services provisioning for all their business needs, information technology (IT) organizations, as business partners, have to cope with this demanding environment and deliver their services in the most effective and efficient way. The purpose of this paper is to identify optimization and automation opportunities for the top requested IT services in a heterogenic digital environment and widely spread customer base. In collaboration with systems, processes, and subject matter experts (SMEs), the processes in scope were approached by analyzing four-year related historical data, identifying and surveying stakeholders, modeling the as-is processes, and studying systems integration/automation capabilities. This effort resulted in identifying several pain areas, including standardization, unnecessary customer and IT involvement, manual steps, systems integration, and performance measurement. These pain areas were addressed by standardizing the top five requested IT services, eliminating/automating 43 steps, and utilizing a single platform for end-to-end process execution. In conclusion, the optimization of IT service request processes in a heterogenic digital environment and widely spread customer base is challenging, yet achievable without compromising the service quality and customers’ added value. Further studies can focus on measuring the value of the eliminated/automated process steps to quantify the enhancement impact. Moreover, a similar approach can be utilized to optimize other IT service requests, with a focus on business criticality.

Keywords: automation, customer value, heterogenic, integration, IT services, optimization, processes

Procedia PDF Downloads 88
262 Personalized Infectious Disease Risk Prediction System: A Knowledge Model

Authors: Retno A. Vinarti, Lucy M. Hederman

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This research describes a knowledge model for a system which give personalized alert to users about infectious disease risks in the context of weather, location and time. The knowledge model is based on established epidemiological concepts augmented by information gleaned from infection-related data repositories. The existing disease risk prediction research has more focuses on utilizing raw historical data and yield seasonal patterns of infectious disease risk emergence. This research incorporates both data and epidemiological concepts gathered from Atlas of Human Infectious Disease (AHID) and Centre of Disease Control (CDC) as basic reasoning of infectious disease risk prediction. Using CommonKADS methodology, the disease risk prediction task is an assignment synthetic task, starting from knowledge identification through specification, refinement to implementation. First, knowledge is gathered from AHID primarily from the epidemiology and risk group chapters for each infectious disease. The result of this stage is five major elements (Person, Infectious Disease, Weather, Location and Time) and their properties. At the knowledge specification stage, the initial tree model of each element and detailed relationships are produced. This research also includes a validation step as part of knowledge refinement: on the basis that the best model is formed using the most common features, Frequency-based Selection (FBS) is applied. The portion of the Infectious Disease risk model relating to Person comes out strongest, with Location next, and Weather weaker. For Person attribute, Age is the strongest, Activity and Habits are moderate, and Blood type is weakest. At the Location attribute, General category (e.g. continents, region, country, and island) results much stronger than Specific category (i.e. terrain feature). For Weather attribute, Less Precise category (i.e. season) comes out stronger than Precise category (i.e. exact temperature or humidity interval). However, given that some infectious diseases are significantly more serious than others, a frequency based metric may not be appropriate. Future work will incorporate epidemiological measurements of disease seriousness (e.g. odds ratio, hazard ratio and fatality rate) into the validation metrics. This research is limited to modelling existing knowledge about epidemiology and chain of infection concepts. Further step, verification in knowledge refinement stage, might cause some minor changes on the shape of tree.

Keywords: epidemiology, knowledge modelling, infectious disease, prediction, risk

Procedia PDF Downloads 210
261 Liver and Liver Lesion Segmentation From Abdominal CT Scans

Authors: Belgherbi Aicha, Hadjidj Ismahen, Bessaid Abdelhafid

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The interpretation of medical images benefits from anatomical and physiological priors to optimize computer- aided diagnosis applications. Segmentation of liver and liver lesion is regarded as a major primary step in computer aided diagnosis of liver diseases. Precise liver segmentation in abdominal CT images is one of the most important steps for the computer-aided diagnosis of liver pathology. In this papers, a semi- automated method for medical image data is presented for the liver and liver lesion segmentation data using mathematical morphology. Our algorithm is currency in two parts. In the first, we seek to determine the region of interest by applying the morphological filters to extract the liver. The second step consists to detect the liver lesion. In this task; we proposed a new method developed for the semi-automatic segmentation of the liver and hepatic lesions. Our proposed method is based on the anatomical information and mathematical morphology tools used in the image processing field. At first, we try to improve the quality of the original image and image gradient by applying the spatial filter followed by the morphological filters. The second step consists to calculate the internal and external markers of the liver and hepatic lesions. Thereafter we proceed to the liver and hepatic lesions segmentation by the watershed transform controlled by markers. The validation of the developed algorithm is done using several images. Obtained results show the good performances of our proposed algorithm

Keywords: anisotropic diffusion filter, CT images, hepatic lesion segmentation, Liver segmentation, morphological filter, the watershed algorithm

Procedia PDF Downloads 426
260 Bridging the Gap and Widening the Divide

Authors: Lerato Dixon, Thorsten Chmura

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This paper explores whether ethnic identity in Zimbabwe leads to discriminatory behaviour and the degree to which a norm-based intervention can shift this discriminatory behaviour. Social Identity Theory suggests that group identity can lead to favouritism towards the in-group and discriminatory behaviour towards the out-group. Agents yield higher utility from maintaining positive self-esteem by confirming with group behaviour. This paper focuses on the two majority ethnic groups in Zimbabwe – the Ndebele and Shona. Racial identities are synonymous with the language spoken. Zimbabwe’s history highlights how identity formation took place. As following independence, political parties became recognised as either Ndebele or Shona-speaking. It is against this backdrop that this study investigates the degree to which norm-based nudge can alter behaviour. This paper uses experimental methods to analyse discriminatory behaviour between two naturally occurring ethnic groups in Zimbabwe. In addition, we investigate if social norm-based interventions can shift discriminatory behaviour to understand if the divide between these two identity groups can be further divided or healed. Participants are randomly assigned into three groups to receive information regarding a social norm. We compare the effect of a proscriptive social norm-based intervention, stating what shouldn't be done and prescriptive social norms as interventions, stating what should be done. Specifically, participants are either shown the socially appropriate (Heal) norm, the socially inappropriateness (Divide) norm regarding interethnic marriages or no norm-based intervention. Following the random assignment into intervention groups, participants take part in the Trust Game. We conjecture that discrimination will shift in accordance with the prevailing social norm. Instead, we find evidence of interethnic discriminatory behaviour. We also find that trust increases when interacting with Ndebele, Shona and Zimbabwean participants following the Heal intervention. However, if the participant is Shona, the Heal intervention decreases trust toward in-groups and Zimbabwean co-players. On the other hand, if the participant is Shona, the Divide treatment significantly increases trust toward Ndebele participants. In summary, we find evidence that norm-based interventions significantly change behaviour. However, the prescriptive norm-based intervention (Heal) decreases trust toward the in-group, out-group and national identity group if the participant is Shona – therefore having an adverse effect. In contrast, the proscriptive Divide treatment increases trust if the participant is Shona towards Ndebele co-players. We conclude that norm-based interventions have a ‘rebound’ effect by altering behaviour in the opposite direction.

Keywords: discrimination, social identity, social norm-based intervention, zimbabwe

Procedia PDF Downloads 223
259 Handling Patient's Supply during Inpatient Stay: Using Lean Six Sigma Techniques to Implement a Comprehensive Medication Handling Program

Authors: Erika Duggan

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A Major Hospital had identified that there was no standard process for handling a patient’s medication that they brought with them to the hospital. It was also identified that each floor was handling the patient’s medication differently and storing it in multiple locations. Based on this disconnect many patients were leaving the hospital without their medication. The project team was tasked with creating a cohesive process to send a patient’s unneeded medication home on admission, storing any of the patient’s medication that could not be sent home, storing any of the patient’s medication for inpatient administration, and sending all of the patient’s medication home on discharge. The project team consisted of pharmacists, RNs, LPNs, members from nursing informatics and a project engineer and followed a DMAIC framework. Working together observations were performed to identify what was working and not working on the different floors which resulted in process maps. Using the multidisciplinary team, brainstorming, including affinity diagramming and other lean six sigma techniques, the best process for receiving, storing, and returning the medication was created. It was highlighted that being able to track the medication throughout the patient’s stay would be beneficial and would help make sure the medication left with the patient on discharge. Using an automated medications dispensing system would help store, and track patient’s medications. Also, the use of a specific order that would show up on the discharge instructions would assist the front line staff in retrieving the medication from a set location and sending it home with the patient. This new process will effectively streamline the admission and discharge process for patients who brought their medication with them as well as effectively tracking the medication during the patient’s stay. As well as increasing patient safety as it relates to medication administration.

Keywords: lean six sigma, medication dispensing, process improvement, process mapping

Procedia PDF Downloads 231
258 Thresholding Approach for Automatic Detection of Pseudomonas aeruginosa Biofilms from Fluorescence in situ Hybridization Images

Authors: Zonglin Yang, Tatsuya Akiyama, Kerry S. Williamson, Michael J. Franklin, Thiruvarangan Ramaraj

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Pseudomonas aeruginosa is an opportunistic pathogen that forms surface-associated microbial communities (biofilms) on artificial implant devices and on human tissue. Biofilm infections are difficult to treat with antibiotics, in part, because the bacteria in biofilms are physiologically heterogeneous. One measure of biological heterogeneity in a population of cells is to quantify the cellular concentrations of ribosomes, which can be probed with fluorescently labeled nucleic acids. The fluorescent signal intensity following fluorescence in situ hybridization (FISH) analysis correlates to the cellular level of ribosomes. The goals here are to provide computationally and statistically robust approaches to automatically quantify cellular heterogeneity in biofilms from a large library of epifluorescent microscopy FISH images. In this work, the initial steps were developed toward these goals by developing an automated biofilm detection approach for use with FISH images. The approach allows rapid identification of biofilm regions from FISH images that are counterstained with fluorescent dyes. This methodology provides advances over other computational methods, allowing subtraction of spurious signals and non-biological fluorescent substrata. This method will be a robust and user-friendly approach which will enable users to semi-automatically detect biofilm boundaries and extract intensity values from fluorescent images for quantitative analysis of biofilm heterogeneity.

Keywords: image informatics, Pseudomonas aeruginosa, biofilm, FISH, computer vision, data visualization

Procedia PDF Downloads 111
257 Advancements in Laser Welding Process: A Comprehensive Model for Predictive Geometrical, Metallurgical, and Mechanical Characteristics

Authors: Seyedeh Fatemeh Nabavi, Hamid Dalir, Anooshiravan Farshidianfar

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Laser welding is pivotal in modern manufacturing, offering unmatched precision, speed, and efficiency. Its versatility in minimizing heat-affected zones, seamlessly joining dissimilar materials, and working with various metals makes it indispensable for crafting intricate automotive components. Integration into automated systems ensures consistent delivery of high-quality welds, thereby enhancing overall production efficiency. Noteworthy are the safety benefits of laser welding, including reduced fumes and consumable materials, which align with industry standards and environmental sustainability goals. As the automotive sector increasingly demands advanced materials and stringent safety and quality standards, laser welding emerges as a cornerstone technology. A comprehensive model encompassing thermal dynamic and characteristics models accurately predicts geometrical, metallurgical, and mechanical aspects of the laser beam welding process. Notably, Model 2 showcases exceptional accuracy, achieving remarkably low error rates in predicting primary and secondary dendrite arm spacing (PDAS and SDAS). These findings underscore the model's reliability and effectiveness, providing invaluable insights and predictive capabilities crucial for optimizing welding processes and ensuring superior productivity, efficiency, and quality in the automotive industry.

Keywords: laser welding process, geometrical characteristics, mechanical characteristics, metallurgical characteristics, comprehensive model, thermal dynamic

Procedia PDF Downloads 27
256 Path-Tracking Controller for Tracked Mobile Robot on Rough Terrain

Authors: Toshifumi Hiramatsu, Satoshi Morita, Manuel Pencelli, Marta Niccolini, Matteo Ragaglia, Alfredo Argiolas

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Automation technologies for agriculture field are needed to promote labor-saving. One of the most relevant problems in automated agriculture is represented by controlling the robot along a predetermined path in presence of rough terrain or incline ground. Unfortunately, disturbances originating from interaction with the ground, such as slipping, make it quite difficult to achieve the required accuracy. In general, it is required to move within 5-10 cm accuracy with respect to the predetermined path. Moreover, lateral velocity caused by gravity on the incline field also affects slipping. In this paper, a path-tracking controller for tracked mobile robots moving on rough terrains of incline field such as vineyard is presented. The controller is composed of a disturbance observer and an adaptive controller based on the kinematic model of the robot. The disturbance observer measures the difference between the measured and the reference yaw rate and linear velocity in order to estimate slip. Then, the adaptive controller adapts “virtual” parameter of the kinematics model: Instantaneous Centers of Rotation (ICRs). Finally, target angular velocity reference is computed according to the adapted parameter. This solution allows estimating the effects of slip without making the model too complex. Finally, the effectiveness of the proposed solution is tested in a simulation environment.

Keywords: the agricultural robot, autonomous control, path-tracking control, tracked mobile robot

Procedia PDF Downloads 146
255 Avoiding Gas Hydrate Problems in Qatar Oil and Gas Industry: Environmentally Friendly Solvents for Gas Hydrate Inhibition

Authors: Nabila Mohamed, Santiago Aparicio, Bahman Tohidi, Mert Atilhan

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Qatar's one of the biggest problem in processing its natural resource, which is natural gas, is the often occurring blockage in the pipelines caused due to uncontrolled gas hydrate formation in the pipelines. Several millions of dollars are being spent at the process site to dehydrate the blockage safely by using chemical inhibitors. We aim to establish national database, which addresses the physical conditions that promotes Qatari natural gas to form gas hydrates in the pipelines. Moreover, we aim to design and test novel hydrate inhibitors that are suitable for Qatari natural gas and its processing facilities. From these perspectives we are aiming to provide more effective and sustainable reservoir utilization and processing of Qatari natural gas. In this work, we present the initial findings of a QNRF funded project, which deals with the natural gas hydrate formation characteristics of Qatari type gas in both experimental (PVTx) and computational (molecular simulations) methods. We present the data from the two fully automated apparatus: a gas hydrate autoclave and a rocking cell. Hydrate equilibrium curves including growth/dissociation conditions for multi-component systems for several gas mixtures that represent Qatari type natural gas with and without the presence of well known kinetic and thermodynamic hydrate inhibitors. Ionic liquids were designed and used for testing their inhibition performance and their DFT and molecular modeling simulation results were also obtained and compared with the experimental results. Results showed significant performance of ionic liquids with up to 0.5 % in volume with up to 2 to 4 0C inhibition at high pressures.

Keywords: gas hydrates, natural gas, ionic liquids, inhibition, thermodynamic inhibitors, kinetic inhibitors

Procedia PDF Downloads 1286
254 Computer Aided Diagnosis Bringing Changes in Breast Cancer Detection

Authors: Devadrita Dey Sarkar

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Regardless of the many technologic advances in the past decade, increased training and experience, and the obvious benefits of uniform standards, the false-negative rate in screening mammography remains unacceptably high .A computer aided neural network classification of regions of suspicion (ROS) on digitized mammograms is presented in this abstract which employs features extracted by a new technique based on independent component analysis. CAD is a concept established by taking into account equally the roles of physicians and computers, whereas automated computer diagnosis is a concept based on computer algorithms only. With CAD, the performance by computers does not have to be comparable to or better than that by physicians, but needs to be complementary to that by physicians. In fact, a large number of CAD systems have been employed for assisting physicians in the early detection of breast cancers on mammograms. A CAD scheme that makes use of lateral breast images has the potential to improve the overall performance in the detection of breast lumps. Because breast lumps can be detected reliably by computer on lateral breast mammographs, radiologists’ accuracy in the detection of breast lumps would be improved by the use of CAD, and thus early diagnosis of breast cancer would become possible. In the future, many CAD schemes could be assembled as packages and implemented as a part of PACS. For example, the package for breast CAD may include the computerized detection of breast nodules, as well as the computerized classification of benign and malignant nodules. In order to assist in the differential diagnosis, it would be possible to search for and retrieve images (or lesions) with these CAD systems, which would be reliable and useful method for quantifying the similarity of a pair of images for visual comparison by radiologists.

Keywords: CAD(computer-aided design), lesions, neural network, ROS(region of suspicion)

Procedia PDF Downloads 437
253 Retrospective Study of Positive Blood Cultures Carried out in the Microbiology Department of General Hospital of Ioannina in 2017

Authors: M. Gerasimou, S. Mantzoukis, P. Christodoulou, N. Varsamis, G. Kolliopoulou, N. Zotos

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Purpose: Microbial infection of the blood is a serious condition where bacteria invade the bloodstream and cause systemic disease. In such cases, blood cultures are performed. Blood cultures are a key diagnostic test for intensive care unit (ICU) patients. Material and method: The BacT/Alert system, which measures the production of carbon dioxide with metabolic organisms, is used. The positive result in the BacT/Alert system is followed by culture in the following selective media: Blood, Mac Conkey No 2, Chocolate, Mueller Hinton, Chapman and Sabaureaud agar. Gram staining method was used to differentiate bacterial species. The microorganisms were identified by biochemical techniques in the automated Microscan (Siemens) system and followed by a sensitivity test on the same system using the minimum inhibitory concentration MIC technique. The sensitivity test is verified by a Kirby Bauer-based test. Results: In 2017 the Laboratory of Microbiology received 3347 blood cultures. Of these, 170 came from the ICU. 116 found positive. Of these S. epidermidis was identified in 42, A. baumannii in 27, K. pneumoniae in 12 (4 of these KPC ‘Klebsiella pneumoniae carbapenemase’), S. hominis in 8, E. faecium in 7, E. faecalis in 5, P. aeruginosa in 3, C. albicans in 3, S. capitis in 2, K. oxytoca in 2, P. mirabilis in 2, E. coli in 1, S. intermidius in 1 and S. lugdunensis in 1. Conclusions: The study of epidemiological data and microbial resistance phenotypes is essential for the choice of therapeutic regimen for the early treatment and limitation of multivalent strains, while it is a crucial factor to solve diagnostic problems.

Keywords: blood culture, bloodstream, infection, intensive care unit

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252 Sustainability of Photovoltaic Recycling Planning

Authors: Jun-Ki Choi

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The usage of valuable resources and the potential for waste generation at the end of the life cycle of photovoltaic (PV) technologies necessitate a proactive planning for a PV recycling infrastructure. To ensure the sustainability of PV in large scales of deployment, it is vital to develop and institute low-cost recycling technologies and infrastructure for the emerging PV industry in parallel with the rapid commercialization of these new technologies. There are various issues involved in the economics of PV recycling and this research examine those at macro and micro levels, developing a holistic interpretation of the economic viability of the PV recycling systems. This study developed mathematical models to analyze the profitability of recycling technologies and to guide tactical decisions for allocating optimal location of PV take-back centers (PVTBC), necessary for the collection of end of life products. The economic decision is usually based on the level of the marginal capital cost of each PVTBC, cost of reverse logistics, distance traveled, and the amount of PV waste collected from various locations. Results illustrated that the reverse logistics costs comprise a major portion of the cost of PVTBC; PV recycling centers can be constructed in the optimally selected locations to minimize the total reverse logistics cost for transporting the PV wastes from various collection facilities to the recycling center. In the micro- process level, automated recycling processes should be developed to handle the large amount of growing PV wastes economically. The market price of the reclaimed materials are important factors for deciding the profitability of the recycling process and this illustrates the importance of the recovering the glass and expensive metals from PV modules.

Keywords: photovoltaic, recycling, mathematical models, sustainability

Procedia PDF Downloads 226
251 Performance of the Aptima® HIV-1 Quant Dx Assay on the Panther System

Authors: Siobhan O’Shea, Sangeetha Vijaysri Nair, Hee Cheol Kim, Charles Thomas Nugent, Cheuk Yan William Tong, Sam Douthwaite, Andrew Worlock

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The Aptima® HIV-1 Quant Dx Assay is a fully automated assay on the Panther system. It is based on Transcription-Mediated Amplification and real time detection technologies. This assay is intended for monitoring HIV-1 viral load in plasma specimens and for the detection of HIV-1 in plasma and serum specimens. Nine-hundred and seventy nine specimens selected at random from routine testing at St Thomas’ Hospital, London were anonymised and used to compare the performance of the Aptima HIV-1 Quant Dx assay and Roche COBAS® AmpliPrep/COBAS® TaqMan® HIV-1 Test, v2.0. Two-hundred and thirty four specimens gave quantitative HIV-1 viral load results in both assays. The quantitative results reported by the Aptima Assay were comparable those reported by the Roche COBAS AmpliPrep/COBAS TaqMan HIV-1 Test, v2.0 with a linear regression slope of 1.04 and an intercept on -0.097. The Aptima assay detected HIV-1 in more samples than the Roche assay. This was not due to lack of specificity of the Aptima assay because this assay gave 99.83% specificity on testing plasma specimens from 600 HIV-1 negative individuals. To understand the reason for this higher detection rate a side-by-side comparison of low level panels made from the HIV-1 3rd international standard (NIBSC10/152) and clinical samples of various subtypes were tested in both assays. The Aptima assay was more sensitive than the Roche assay. The good sensitivity, specificity and agreement with other commercial assays make the HIV-1 Quant Dx Assay appropriate for both viral load monitoring and detection of HIV-1 infections.

Keywords: HIV viral load, Aptima, Roche, Panther system

Procedia PDF Downloads 345
250 A Constructivist Grounded Theory Study on the Impact of Automation on People and Gardening

Authors: Hamilton V. Niculescu

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Following a three year study conducted on eighteen Irish people that are involved in growing vegetables in various community gardens around Dublin, Republic of Ireland, it was revealed that addition of some automated features aimed at improving agricultural practices represented a process which was regarded as potentially beneficial, and as a great tool to closely monitor climate conditions inside the greenhouses. The participants were provided with a free custom-built mobile app through which they could remotely monitor and control features such as irrigation, air ventilation, and windows to ensure optimal growing conditions for vegetables growing inside purpose-built greenhouses. While the initial interest was generally high, within weeks, the participants' level of interaction with the enclosures slowly declined. By employing a constructivist grounded theory methodology, following focus group discussions, in-depth semi-structured interviews, and observations, it was revealed that participants' trust in newer technologies, and renewables, in particular, was low. There are various reasons for this, but because the participants in this study consist of mainly working-class people, it can be argued that lack of education and knowledge are the main barriers acting against the adoption of innovations. Consequently, it was revealed that most participants eventually decided to "set and forget" the systems in automatic working mode, indicating that the immediate effect of introducing people to assisting technologies also introduced some unintended consequences into their lifestyle. It is argued that this occurrence also indicates the fact that people initially "read" newer technologies and only adopt those features that they find useful and less intrusive in regards to their current lifestyle.

Keywords: automation, communication, greenhouse, sustainable

Procedia PDF Downloads 101
249 Pre-Transformation Phase Reconstruction for Deformation-Induced Transformation in AISI 304 Austenitic Stainless Steel

Authors: Manendra Singh Parihar, Sandip Ghosh Chowdhury

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Austenitic stainless steels are widely used and give a good combination of properties. When this steel is plastically deformed, a phase transformation of the metastable Face Centred Cubic Austenite to the stable Body Centred Cubic (α’) or to the Hexagonal close packed (ԑ) martensite may occur, leading to the enhancement in the mechanical properties like strength. The work was based on variant selection and corresponding texture analysis for the strain induced martensitic transformation during deformation of the parent austenite FCC phase to form the product HCP and the BCC martensite phases separately, obeying their respective orientation relationships. The automated method for reconstruction of the parent phase orientation using the EBSD data of the product phase orientation is done using the MATLAB and TSL-OIM software. The method of triplets was used which involves the formation of a triplet of neighboring product grains having a common variant and linking them using a misorientation-based criterion. This led to the proper reconstruction of the pre-transformation phase orientation data and thus to its microstructure and texture. The computational speed of current method is better compared to the previously used methods of reconstruction. The reconstruction of austenite from ԑ and α’ martensite was carried out for multiple samples and their IPF images, pole figures, inverse pole figures and ODFs were compared. Similar type of results was observed for all samples. The comparison gives the idea for estimating the correct sequence of the transformation i.e. γ → ε → α’ or γ → α’, during deformation of AISI 304 austenitic stainless steel.

Keywords: variant selection, reconstruction, EBSD, austenitic stainless steel, martensitic transformation

Procedia PDF Downloads 468
248 Artificial Intelligence in Bioscience: The Next Frontier

Authors: Parthiban Srinivasan

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With recent advances in computational power and access to enough data in biosciences, artificial intelligence methods are increasingly being used in drug discovery research. These methods are essentially a series of advanced statistics based exercises that review the past to indicate the likely future. Our goal is to develop a model that accurately predicts biological activity and toxicity parameters for novel compounds. We have compiled a robust library of over 150,000 chemical compounds with different pharmacological properties from literature and public domain databases. The compounds are stored in simplified molecular-input line-entry system (SMILES), a commonly used text encoding for organic molecules. We utilize an automated process to generate an array of numerical descriptors (features) for each molecule. Redundant and irrelevant descriptors are eliminated iteratively. Our prediction engine is based on a portfolio of machine learning algorithms. We found Random Forest algorithm to be a better choice for this analysis. We captured non-linear relationship in the data and formed a prediction model with reasonable accuracy by averaging across a large number of randomized decision trees. Our next step is to apply deep neural network (DNN) algorithm to predict the biological activity and toxicity properties. We expect the DNN algorithm to give better results and improve the accuracy of the prediction. This presentation will review all these prominent machine learning and deep learning methods, our implementation protocols and discuss these techniques for their usefulness in biomedical and health informatics.

Keywords: deep learning, drug discovery, health informatics, machine learning, toxicity prediction

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247 The Aromaticity of P-Substituted O-(N-Dialkyl)Aminomethylphenols

Authors: Khodzhaberdi Allaberdiev

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Aromaticity, one of the most important concepts in organic chemistry, has attracted considerable interest from both experimentalists and theoreticians. The geometry optimization of p-substituted o-(N-dialkyl)aminomethylphenols, o-DEAMPH XC₆ H₅CH ₂Y (X=p-OCH₃, CH₃, H, F, Cl, Br, COCH₃, COOCH₃, CHO, CN and NO₂, Y=o-N (C₂H₅)₂, o-DEAMPHs have been performed in the gas phase using the B3LYP/6-311+G(d,p) level. Aromaticities of the considered molecules were investigated using different indices included geometrical (HOMA and Bird), electronic (FLU, PDI and SA) magnetic (NICS(0), NICS(1) and NICS(1)zz indices. The linear dependencies were obtained between some aromaticity indices. The best correlation is observed between the Bird and PDI indices (R² =0.9240). However, not all types of indices or even different indices within the same type correlate well among each other. Surprisingly, for studied molecules in which geometrical and electronic cannot correctly give the aromaticity of ring, the magnetism based index successfully predicts the aromaticity of systems. 1H NMR spectra of compounds were obtained at B3LYP/6–311+G(d,p) level using the GIAO method. Excellent linear correlation (R²= 0.9996) between values the chemical shift of hydrogen atom obtained experimentally of 1H NMR and calculated using B3LYP/6–311+G(d,p) demonstrates a good assignment of the experimental values chemical shift to the calculated structures of o-DEAMPH. It is found that the best linear correlation with the Hammett substituent constants is observed for the NICS(1)zz index in comparison with the other indices: NICS(1)zz =-21.5552+1,1070 σp- (R²=0.9394). The presence intramolecular hydrogen bond in the studied molecules also revealed changes the aromatic character of substituted o-DEAMPHs. The HOMA index predicted for R=NO2 the reduction in the π-electron delocalization of 3.4% was about double that observed for p-nitrophenol. The influence intramolecular H-bonding on aromaticity of benzene ring in the ground state (S0) are described by equations between NICS(1)zz and H-bond energies: experimental, Eₑₓₚ, predicted IR spectroscopical, Eν and topological, EQTAIM with correlation coefficients R² =0.9666, R² =0.9028 and R² =0.8864, respectively. The NICS(1)zz index also correlates with usual descriptors of the hydrogen bond, while the other indices do not give any meaningful results. The influence of the intramolecular H-bonding formation on the aromaticity of some substituted o-DEAMPHs is criteria to consider the multidimensional character of aromaticity. The linear relationships as well as revealed between NICS(1)zz and both pyramidality nitrogen atom, ΣN(C₂H₅)₂ and dihedral angle, φ CAr – CAr -CCH₂ –N, to characterizing out-of-plane properties.These results demonstrated the nonplanar structure of o-DEAMPHs. Finally, when considering dependencies of NICS(1)zz, were excluded data for R=H, because the NICS(1) and NICS(1)zz values are the most negative for unsubstituted DEAMPH, indicating its highest aromaticity; that was not the case for NICS(0) index.

Keywords: aminomethylphenols, DFT, aromaticity, correlations

Procedia PDF Downloads 163