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ACD/Labs Blog

In the second webinar of our series, we will advance to unknown structure elucidation using computer assisted structure elucidation (CASE). CASE systems have significantly contributed to de novo structural elucidation of thousands of natural and synthesized compounds. Here, we will demonstrate how by using a molecular formula, CASE can find the chemical structure that best...

The wealth of analytical information that is generated every day in R&D organizations can provide rich insights, even months after the initial acquisition of data. With this increase in data, however, comes a significant challenge to combine, organize, access, visualize, and mine these informational repositories. In addition to the challenges of the growing volume and...

Current deformulation scientists face MASSive exSPECtations—they are required to detect, screen, and identify unknowns with increasing efficiency despite shrinking analytical group sizes, pressure to perform more diverse activities, increased outsourcing of work, and slow, tedious, and error-prone methods. As a result analysts are left with much less time to devote to complex deformulation projects, while...