Solutions in Science

Michael Sunderland¹, Nafimul Haque¹

¹Advanced Chemistry Development UK Ltd. (ACD/Labs), Bracknell, Berks, United Kingdom, RG12 1WA

Introduction

Analytical data processing is shifting to web-based applications, offering accessibility and cloud-based computing power on demand. This shift reduces costs and processing time while enabling scientists to work from anywhere. However, until now, commercial browser-based xC/MS tools have remained vendor-specific. With most scientific labs owning NMR, 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.

We introduce Spectrus Processor JS, a vendor-neutral, web-based tool for processing NMR, chromatography, and MS data. With a unified interface, Spectrus Processor JS simplifies data handling, allowing scientists to process and analyze data in one place from anywhere.

Methods

Raw LC/MS and GC/MS data from well-known instrument vendors were imported into Spectrus Processor JS. The platform provided both automated and manual peak detection and integration tools. Chemical structures were also imported and assigned to detected peaks. After processing, the results were saved, and a report was auto-generated.

Preliminary Data

Raw LC/MS data was successfully imported into the browser, where peak detection and integration were performed using both manual and automated tools. To provide additional chemical context, chemical structures were assigned to chromatographic peaks using an embedded chemical drawing tool.

Spectrus Processor JS maintains data integrity with an audit trail that records all user operations. Designed for universal compatibility, the software supports all major vendor formats and operates on widely used internet browsers, including Chrome, Safari, Firefox, Edge, and Opera.

Beyond xC/MS, the platform can also import and process raw NMR and chromatography data, reducing the need for additional software and streamlining scientific workflows.

Spectrus Processor JS supports both cloud and on-premise deployment. Its core technology is a novel processing server with a well-developed API. Cloud-based deployments benefit from clustering for scalability and load management, while on-premise setups provide organizations with greater control over security and infrastructure. This flexibility ensures Spectrus Processor JS meets the needs of various lab environments.

Novel Aspect

Spectrus Processor JS is a vendor-neutral, web-based tool that enables scientists to process any NMR, chromatography, and MS data in a single interface, from anywhere, reducing workflow complexity and enhancing efficiency in scientific labs.