New software upgrade streamlines MS, NMR and chromatography workflows

Researchers working across NMR, mass spectrometry, chromatography, and predictive modelling are set to benefit from a broad upgrade to ACD/Labs’ Spectrus and Percepta platforms, released in their 2025 versions.

The latest Spectrus applications focus on something every analytical lab struggles with: getting instrument data into a format that is standardised, searchable, and usable across an entire R&D workflow. The update brings deeper hardware and software integrations, expanded import/export formats, and more powerful automation tools designed to reduce manual data handling.

A major focus of the release is low-code/no-code workflow automation. Improvements to Spectrus Conduit allow scientists to build and extend automated data-processing pipelines without vendor intervention. New bi-directional links between Katalyst D2D and Revvity’s Signals Notebook, plus the ability to attach Spectrus records directly within Luminata, are designed to cut down transcription steps and improve data accuracy.

Spectrus also extends its long-standing strength in native data import. Version 2025 adds the ability to bring in assigned 1D/2D NMR in JCAMP, JSON TetraScience for Empower, and improved MS and chromatographic formats. Expanded JSON and structure export options aim to make data far more interoperable - a key requirement for labs feeding machine-learning or AI-driven pipelines.

For day-to-day analytical interpretation, scientists gain more control over processing parameters, enhanced peptide fragmentation tools, and clearer labelling options for mass spectral and chromatographic data. Reporting has been refreshed for faster documentation and better communication of results. The platform can now integrate selected third-party AI tools for reaction screening and optimisation.

Meanwhile, Percepta sees improvements in predictive accuracy thanks to expanded training sets. Improvements apply to solubility, logP (and its impact on pH-dependent logD), and cardiotoxicity models - supporting early-stage decision-making in medicinal chemistry and ADME/tox workflows.

Andrew Anderson, Vice President of Innovation & Informatics Strategy at ACD/Labs, said the update advances how organisations use analytical data:

“We’re strengthening scientists’ ability to interrogate and share their data, and helping organisations assemble information in an AI-ready format. These developments are about enabling digital R&D in a practical, usable way.”

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