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Sherry Myles
After open nominations and scrutiny from our expert judging panel, the Analytical Scientist showcases 15 trailblazing technologies (including Spectrus JS) that cut the mustard in this year’s TASIAs.

ACDLabs
Richard Lee explains how artificial intelligence/machine learning and automation are not dependent on each other, and the benefits of storing data in the cloud.

ACDLabs
Reaching New Heights with High Throughput Experimentation High throughput experimentation is back again. It’s actually been with us for decades, but companies are paying more attention to this powerful approach to chemistry. They’ve solved some old problems, gained a better understanding of how to design HTE studies, and realized the data-science potential unlocked by high...

ACDLabs
Calculation of solution-state NMR parameters, including chemical shift values and scalar coupling constants, is often a crucial step for unambiguous structure assignment. Data-driven (sometimes called empirical) methods leverage databases of known parameter values to estimate parameters for unknown or novel molecules. This is in contrast to popular ab initio techniques that use detailed quantum computational chemistry...

ACDLabs
Here, we propose a procedure that relies on the comparison of a compound’s predicted KOW, octanol–air partition ratio KOA, and biotransformation half-life HLB with three threshold values, below which elimination is judged to be sufficiently rapid to prevent bioaccumulation. Software on the Percepta Platform was used in the prediction of physicochemical properties.

ACDLabs
Toronto, CANADA (Nov. 1, 2021)—ACD/Labs, an informatics company that develops and commercializes software in support of R&D, today announced the much-anticipated release of the first commercial browser-based NMR processing software, Spectrus JS. Announced in March 2021, Spectrus JS brings NMR processing tools users know and love from the desktop to the browser. Users can securely process...

ACDLabs
Thought-leadership commentaries from members of the big data ecosystem. “It’s important to understand that data science and domain-specific science will likely have to make adjustments for accommodating the other to ultimately reap the full benefit of generating human-interpretable knowledge outputs.” Graham McGibbon, ACD/Labs