Chromatography Analysis and Design Toolkit (CADET)

Generalized Calibration Across Liquid Chromatography Setups for Generic Prediction of Small-Molecule Retention Times

“…There are two main strategies to achieve this: retention time inference using observed retention times for a given set of analytes on different experimental setups as anchors 4,[20][21][22] , or predicting retention times from structure alone 4,6,8,23 . Because this first strategy relies on data from multiple setups for the same set of analytes, it requires that these analytes have been consistently observed across setups, and is limited by the number of different setups for which these analytes have been observed 24 .…”

Advanced control strategies for bioprocess chromatography: Challenges and opportunities for intensified processes and next generation products

“…Whilst this is not typically the case in industry today, recent publications highlight the need to encourage industry uptake of mechanistic models and provide potential solutions to the uptake issue. Potential solutions include providing freely available opensource mechanistic modelling software [94], standardising the model development process [95], and introducing a methodology for quantifying the predictive ability of a mechanistic model [96]. Secondly, feedforward controllers are heavily reliant on the accuracy of the process model utilised, and are unable to respond to unpredicted process deviations.…”

Toward in silico CMC: An industrial collaborative approach to model‐based process development

“…Examples were provided for the current state of chromatography modeling where the technology and algorithms exist (e.g., Chromatographic Analysis and Design Toolkit [CADET]; Leweke & von Lieres, 2018; GoSilico [Karlsruhe, Germany]) and offer a range and combination of models (e.g., multistate steric mass action [SMA], various transport models, multiple unit‐operations, including columns, tanks, and other parts such as tubes, valves, detectors, etc.) and allow the user to select the most appropriate tool for the specific application.…”