Pittcon Conference and Exposition

Richard Lee, Dimitris Argyropoulos, Anne Marie Smith, Matthew Gradiski, Vitaly Lashin, Sofya Chudova, Nikita Gavrilchik, Rostislav Pol

Advanced Chemistry Development, Inc. (ACD/Labs), Toronto, ON, Canada

Analytical data processing is moving to the Internet browser. Browser-based apps are easy to access, and many such apps are cloud-based and available from anywhere. In addition, cloud deployments provide computing power on-demand and reduce IT overhead, cutting costs and time and increasing scalability. For analytical data processing, this means the tools scientists need are available in the browsers they already use, regardless of location and operating system.

To date, several browser-based analytical data processing applications have emerged on the market. But until now, such commercial tools have been limited to single analytical techniques and to the data formats of the associated instrument vendor. Here, we present a simplified software landscape: Spectrus JS, the first vendor-neutral, browser-based analytical data application supporting NMR and LC, LC/MS, LC/UV/MS, GC, GC/MS, MS (xC/UV/MS) data processing.

With Spectrus JS, users can import raw data from most major instrument vendors directly into the browser. Manual and automated data processing tools allow for peak detection, peak integration, and access to technique-specific processing functions for NMR and xC/UV/MS data.  For added chemical context, chemical structures can be imported or drawn and assigned to appropriate spectral and chromatographic features with assistance from background prediction. The software provides an audit trail, so processing actions can be traced for data integrity.

Processed data can be stored in a database for easy retrieval and sharing of data or reported in a configurable template.  The dynamic in-browser reporting engine allows for quick custom template creation and distribution of standardized templates across the user base.

Spectrus JS streamlines NMR and xC/UV/MS data processing workflows by introducing support for multiple analytical techniques and vendor neutrality to a browser-based application, decreasing the barrier to data handling, especially for centralized labs.

Jesse Harris, Matthew V. Gradiski and Joe DiMartino

Pharmaceutical process development requires multiple types of data, including structures from reactions, analytical data, metadata, and process parameters. These data types must be consolidated to study the synthetic process effectively. Process chemists must design experiments to evaluate the robustness of each stage of a reaction, typically involving 100 to 200 reactions. Process Control Justification studies incorporate data from multiple sources, including chemical drawing applications, lab reactors, and chromatography data systems. These data sources are often siloed, meaning the API team must manually summarize the results within an Excel^® spreadsheet. This process is error-prone, time-consuming, and tedious.

This presentation will discuss the data handling challenges within process development, provide an overview of the Luminata software, and describe how it is being used by major pharmaceutical companies.