LEADER Contents August/September 2018 l Issue 161
High performance computing Roofline Estimation
James Reinders reports on the use of Roofline estimation as a tool for code optimisation in HPC
Flash technology in HPC storage
Robert Roe reports on trends in storage technology for HPC ISC report: AI impacts HPC development
Robert Roe reports from the 2018 ISC conference on the impact that AI is having on HPC development
Laboratory informatics Informatics in regulated industries
Sophia Ktori looks at the role of laboratory informatics software in regulated industries
Hacking Science
Robert Roe speaks to researchers from the University of Southampton about the use of voice-controlled IoT devices in the laboratory
Overcoming bacterial resistance
Dr Clare Sansom explores the role of computational chemistry in the fight against bacterial resistance
Research misconduct Connecting data
Dr Alexander Jarasch and Professor Martin Hrabě de Angelis look at the role of graph database technology and its use in biomedical science
Modelling and simulation Racing bikes
Keely Portway learns that simulation software is accelerating the development of racing bikes
Altair show preview
A preview of Altair’s Global Technology Conference held in Paris, France
Suppliers directory
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www.scientific-computing.com | @scwmagazine 30 22
Research misconduct is likely to force changes in the way laboratory data is summarised, reviewed, and retained, writes Mark Newton
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Robert Roe Editor
4 Technology and 12
tradition combine The August issue of SCW has a strong focus on the laboratory and the integration of technology with more traditional scientific processes. Integration in the lab is a long-running theme but today we can see the fruits of some of this hard work. On page 12 Sophia Ktori concludes
her two-part series on the use of laboratory informatics software in regulated industries. On page 16 we have an interview with a team from the recent hackathon event at the Pistoia Alliance European conference. The team of researchers from the University of Southampton developed a system that uses the Amazon Alexa to retrieve data from the Chemical Safety Library – a database of hazardous reactions developed by Pistoia. On page 18 Clare Sansom explores the
use of computational chemistry as a tool to combat bacterial resistance, while on page 22 Mark Newton looks at the role of scientists to ensure they considers research misconduct. In some ways this is a cautionary tale of how companies working in regulated industries can fall foul of the rules governing their industry. On page 24 Dr Alexander Jarasch
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and Professor Martin Hrabě de Angelis explain that modern research methods produce tremendous amounts of data which requires scientists to explore new approaches to data analysis. In the modelling and simulation section
there is a feature on the development of reacing bikes (page 26) and a preview of the companies that will be exhibiting at the Altair Global Technology Conference. On page 4 James Reinders highlights the importance of Roofline estimation as a method of code optimisation for HPC. We also have a feature focusing on the HPC storage on page 6 and a report from the ISC conference on page 10.
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