BMSS Annual Meeting

Anne Marie Smith¹, Richard Lee¹, Edward Milton-Harris², Vitaly Lashin¹; Sofya Chudova¹; Nikita Gavrilchik¹; Rostislav Pol¹

Aims /Intro

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, cutting costs and time.  In response, several browser-based xC/MS processing tools have emerged.  But until now, commercial tools have not been vendor-neutral.  With most scientific labs owning chromatography and MS instruments from multiple vendors, software complexity increases. Each vendor outputs data in its own format and provides its own processing tools. Scientists must learn and switch between multiple processing interfaces.  Here, we present a simplified software landscape: Spectrus JS, a vendor-neutral browser-based tool for processing MS data. Now, scientists can handle all their data in one interface.

Experimental and Results

Raw LC/MS data was successfully imported into the browser interface, where peak detection and integration were performed, using automated and manual tools.  To provide additional chemical context to the analytical data, chemical structures were also assigned to the chromatographic peaks via a chemical drawing tool embedded into the interface.  An audit trail, as part of the system, was able to track and record all user operations, to ensure data integrity.  The software was designed to import all major vendor formats and operate within all major internet browsers (Chrome, Safari, Firefox, Edge, and Opera).

In addition to hyphenated xC/MS data, raw NMR and chromatography data could also be imported and processed in the same interface, further, reducing the burden for scientists to learn additional software packages.

Spectrus JS was designed for both cloud and on-premise deployment.  The technology behind Spectrus JS is a novel processing server, with a well-developed API.  Cloud deployments can use clustering technology to address scalability and load management. This flexibility allows organizations to choose the model that fits their size, use patterns, and security requirements.

Conclusions

The vendor-neutral browser-based tool allows scientists to process any MS data from one interface, decreasing the data-handling barrier and increasing efficiency in analytical labs.