Software platform virtualization in chemistry research and university teaching

<p>Abstract</p> <p>Background</p> <p>Modern chemistry laboratories operate with a wide range of software applications under different operating systems, such as Windows, LINUX or Mac OS X. Instead of installing software on different computers it is possible to install those applications on a single computer using Virtual Machine software. Software platform virtualization allows a single guest operating system to execute multiple other operating systems on the same computer. We apply and discuss the use of virtual machines in chemistry research and teaching laboratories.</p> <p>Results</p> <p>Virtual machines are commonly used for cheminformatics software development and testing. Benchmarking multiple chemistry software packages we have confirmed that the computational speed penalty for using virtual machines is low and around 5% to 10%. Software virtualization in a teaching environment allows faster deployment and easy use of commercial and open source software in hands-on computer teaching labs.</p> <p>Conclusion</p> <p>Software virtualization in chemistry, mass spectrometry and cheminformatics is needed for software testing and development of software for different operating systems. In order to obtain maximum performance the virtualization software should be multi-core enabled and allow the use of multiprocessor configurations in the virtual machine environment. Server consolidation, by running multiple tasks and operating systems on a single physical machine, can lead to lower maintenance and hardware costs especially in small research labs. The use of virtual machines can prevent software virus infections and security breaches when used as a sandbox system for internet access and software testing. Complex software setups can be created with virtual machines and are easily deployed later to multiple computers for hands-on teaching classes. We discuss the popularity of bioinformatics compared to cheminformatics as well as the missing cheminformatics education at universities worldwide.</p

Multinational perspectives on information technology from academia and industry

As the term \u27information technology\u27 has many meanings for various stakeholders and continues to evolve, this work presents a comprehensive approach for developing curriculum guidelines for rigorous, high quality, bachelor\u27s degree programs in information technology (IT) to prepare successful graduates for a future global technological society. The aim is to address three research questions in the context of IT concerning (1) the educational frameworks relevant for academics and students of IT, (2) the pathways into IT programs, and (3) graduates\u27 preparation for meeting future technologies. The analysis of current trends comes from survey data of IT faculty members and professional IT industry leaders. With these analyses, the IT Model Curricula of CC2005, IT2008, IT2017, extensive literature review, and the multinational insights of the authors into the status of IT, this paper presents a comprehensive overview and discussion of future directions of global IT education toward 2025

High-Performance Cloud Computing: A View of Scientific Applications

Scientific computing often requires the availability of a massive number of computers for performing large scale experiments. Traditionally, these needs have been addressed by using high-performance computing solutions and installed facilities such as clusters and super computers, which are difficult to setup, maintain, and operate. Cloud computing provides scientists with a completely new model of utilizing the computing infrastructure. Compute resources, storage resources, as well as applications, can be dynamically provisioned (and integrated within the existing infrastructure) on a pay per use basis. These resources can be released when they are no more needed. Such services are often offered within the context of a Service Level Agreement (SLA), which ensure the desired Quality of Service (QoS). Aneka, an enterprise Cloud computing solution, harnesses the power of compute resources by relying on private and public Clouds and delivers to users the desired QoS. Its flexible and service based infrastructure supports multiple programming paradigms that make Aneka address a variety of different scenarios: from finance applications to computational science. As examples of scientific computing in the Cloud, we present a preliminary case study on using Aneka for the classification of gene expression data and the execution of fMRI brain imaging workflow.Comment: 13 pages, 9 figures, conference pape

Remote Teaching of Chemistry Laboratory Courses during COVID-19

This paper describes the transfer from face-to-face education toemergency remote teaching of chemistry laboratory courses in a bachelor's degree inPharmacy during the COVID-19 pandemic. The virtualization was carried out usingvideos of each experimental practice and questionnaires containing the experimentaldata needed. The contents were integrated into the virtual platform BlackboardCollaborate, where tutorials and remote support from the teachers were provided tosolve the issues raised. The didactic strategy was very positive: it turned the studentsinto active learners, fostering knowledge sharing and promoting the self-management of their learning process. The teachers acted as guides, raisingquestions, and provided continuous feedback to the students that contributed toknowledge assimilation and competence acquisition. The teaching-learning processwas evaluated through a rubric that graded the reports delivered by the students andafinal online test. The impact of this teaching methodology was assessed bycomparing the students'marks with those obtained in the conventional on-site education before the pandemic and feedback fromthe students via surveys. This study provides a unique experience on how a traditional instruction can be adapted to remote teachingin analytical chemistry laboratories, providing new tools that can be used in future pandemics or in other setting

Gathering and managing complementary diagnostic tests

Personal health information is constituted in its greatest part by complementary diagnostic tests which are an important medical aid. This information is generated dispersedly because the patient seeks medical care in many different places over his lifetime. Access to a comprehensive set of a patient’s health information is a challenge. It revolves around the patient so any managing scheme must be patient-centric. We took a pragmatic approach to this problem and developed a software standalone platform for secure personal health information storage, namely complementary diagnostic tests, on a portable device for mobility. Simplicity and ease of use were main objectives. A special attention was given to the security aspects associated with storing this kind of information

nsroot: Minimalist Process Isolation Tool Implemented With Linux Namespaces

Data analyses in the life sciences are moving from tools run on a personal computer to services run on large computing platforms. This creates a need to package tools and dependencies for easy installation, configuration and deployment on distributed platforms. In addition, for secure execution there is a need for process isolation on a shared platform. Existing virtual machine and container technologies are often more complex than traditional Unix utilities, like chroot, and often require root privileges in order to set up or use. This is especially challenging on HPC systems where users typically do not have root access. We therefore present nsroot, a lightweight Linux namespaces based process isolation tool. It allows restricting the runtime environment of data analysis tools that may not have been designed with security as a top priority, in order to reduce the risk and consequences of security breaches, without requiring any special privileges. The codebase of nsroot is small, and it provides a command line interface similar to chroot. It can be used on all Linux kernels that implement user namespaces. In addition, we propose combining nsroot with the AppImage format for secure execution of packaged applications. nsroot is open sourced and available at: https://github.com/uit-no/nsroo

SciTech News Volume 71, No. 1 (2017)

Columns and Reports From the Editor 3 Division News Science-Technology Division 5 Chemistry Division 8 Engineering Division Aerospace Section of the Engineering Division 9 Architecture, Building Engineering, Construction and Design Section of the Engineering Division 11 Reviews Sci-Tech Book News Reviews 12 Advertisements IEEE

Transdisciplinarity seen through Information, Communication, Computation, (Inter-)Action and Cognition

Similar to oil that acted as a basic raw material and key driving force of industrial society, information acts as a raw material and principal mover of knowledge society in the knowledge production, propagation and application. New developments in information processing and information communication technologies allow increasingly complex and accurate descriptions, representations and models, which are often multi-parameter, multi-perspective, multi-level and multidimensional. This leads to the necessity of collaborative work between different domains with corresponding specialist competences, sciences and research traditions. We present several major transdisciplinary unification projects for information and knowledge, which proceed on the descriptive, logical and the level of generative mechanisms. Parallel process of boundary crossing and transdisciplinary activity is going on in the applied domains. Technological artifacts are becoming increasingly complex and their design is strongly user-centered, which brings in not only the function and various technological qualities but also other aspects including esthetic, user experience, ethics and sustainability with social and environmental dimensions. When integrating knowledge from a variety of fields, with contributions from different groups of stakeholders, numerous challenges are met in establishing common view and common course of action. In this context, information is our environment, and informational ecology determines both epistemology and spaces for action. We present some insights into the current state of the art of transdisciplinary theory and practice of information studies and informatics. We depict different facets of transdisciplinarity as we see it from our different research fields that include information studies, computability, human-computer interaction, multi-operating-systems environments and philosophy.Comment: Chapter in a forthcoming book: Information Studies and the Quest for Transdisciplinarity - Forthcoming book in World Scientific. Mark Burgin and Wolfgang Hofkirchner, Editor