When to automate spectroscopic data processing

摘要

So, it looks like there is a good clear case for continuing to develop faster and less error prone automated spectroscopic data processing. Jonathan's group have made their new software available under the Open Source MIT license, so if you feel like trying it out while you sit at home worrying about a second COVID-19 wave it can be downloaded from GitHub. Gary was one of the authors on a recent paper that pulled together many of the topics discussed here. The paper discusses an automated system to verify new compound registrations. At its core was Mestrelab's Verify engine which automatically verified registered structures against their NMR and liquid chro-matography-MS data. This was wrapped in a web service to make access by external processes simple. Bookkeeping tasks, scheduling and interfaces to other systems were taken care of by a KNIME server, and a streamlined review process was put in place to ensure there was a human face put on dealing with any problem samples.