Spectrus Platform

The Spectrus Platform, developed by ACD/Labs, is a collection of desktop software, browser-based applications, and informatics technologies designed for processing, managing, and sharing analytical and chemical data. It is intended for R&D organizations that use multiple analytical techniques — including LC/MS, NMR, GC/MS, HPLC, Raman, IR, and UV — across instruments from different vendors, and who need to connect analytical data with chemical structures to support decision-making and knowledge management.

The platform is suited to organizations seeking to improve data accessibility across global networks, assure data integrity, support digital transformation initiatives, and prepare analytical data for AI and ML applications. It is used by over 2,800 organizations worldwide, including more than 80% of the top 25 pharmaceutical companies.

Core Platform Capabilities

• Provides a single, standardized data format covering analytical techniques such as LC/MS, GC/MS, NMR, chromatography, Raman, IR, UV, and visible spectroscopy.
• Supports native import of more than 150 data formats from major instrument vendors, open-source formats, and emerging standards including AnIML, JCAMP, and ADF from Allotrope.
• Normalizes heterogeneous analytical data to make it suitable for AI and ML applications.
• Automatically detects the type of data being imported and presents the relevant processing and analysis tools.
• Allows connection and assignment of full chemical and biochemical structures, structure fragments, Markush structures, or individual atoms to spectra and chromatograms.
• Stores data together with its interpretation ("live data"), enabling interactive scientific review and immediate reuse without needing to locate separate raw data files.

Knowledge Management and Search

• Database records in Spectrus assemble and link data from multiple analytical techniques together with metadata, relevant information, and documents.
• Supports chemically intelligent search across database records by chemical structure, substructure, text and numerical values, and spectral features including peak, exact, and similarity searches.
• Enables scientists to create direct correlations between structural features and analytical spectra or chromatograms.
• Provides context for both lab scientists and data scientists to support informed decision-making.

Data Accessibility and Integrity

• Spectrus databases can be shared across global R&D networks, with data accessible locally or remotely.
• Supports configurable data access and change permissions to restrict modifications to approved users.
• Browser-based application deployment extends data accessibility beyond desktop environments.
• Data structures are designed to support lab scientists, data scientists, and automated data workflows.

Enterprise Applications

• Katalyst D2D: Automates experiment design, planning, execution, and analysis for high-throughput experimentation, process development, and materials studies, including digitalization of pharmaceutical DMTA cycles.
• Luminata: CMC decision-support software for managing process development data, impurity data, stability data, formulation studies, and batch tracking for API and drug product.
• MetaSense: Manages metabolite identification (MetID) data, including metabolite prediction, LC/MS data processing and analysis, biotransformation map generation, and knowledge sharing.
• Spectrus Conduit: Low-code/no-code software for designing and managing automated R&D workflows with native analytical data support, enabling instrument-agnostic, scalable dataflows across the enterprise.
• Spectrus JS: Browser-based processing and management of analytical data.

Processing and Databasing Applications

• Spectrus Processor: Processes, interprets, and reports analytical data across techniques, with tools for structure/spectrum verification and spectral database search.
• ChemAnalytical Workbook: Creates and maintains a central database of analytical knowledge incorporating spectral and chromatographic data from all major instrument vendor formats.
• AutoChrom: Supports chromatography method development and optimization with project-management workflows and direct instrument control.

Expert Systems and Spectral Analysis

• MS Structure ID Suite: Deconvolutes LC/MS and GC/MS data from complex samples and identifies unknown components by searching proprietary and commercial databases.
• MS Workbook Suite: Processes MS data from multiple instruments, deconvolutes hyphenated data, annotates mass spectra with adducts and fragments, and matches experimental to predicted fragments.
• NMR Workbook Suite: Processes and analyzes 1D and 2D NMR data, supports structure characterization, mixture analysis, and spectral database creation and search.
• Structure Elucidator Suite: Computer-assisted structure elucidation (CASE) software supporting dereplication, verification, component characterization, and de-novo structure identification.

Analytical Prediction, Simulation, and Method Development

• Method Selection Suite: Supports rapid LC and GC method development with advice on pH, temperature, solvent, and column selection; predicts pKa, logD, and boiling point; and simulates and optimizes chromatographic separations.
• MS Fragmenter: Predicts mass spectral fragmentation patterns from chemical structure.
• NMR Predictors: Predicts 1D and 2D NMR spectra from chemical structure.

Content Libraries

• Chromatography databases available for use with ACD/Labs software.
• IR and Raman databases available for use with ACD/Labs software.
• MS databases available for use with ACD/Labs software.
• NMR databases available for use with ACD/Labs software.

The Spectrus Platform is available as both out-of-the-box and enterprise-scale deployments, with browser-based options for broader organizational access. ACD/Labs also offers professional services and partner integrations to support implementation within existing R&D informatics ecosystems.