Katalyst D2D

Katalyst D2D® (Design-to-Decide) is a software platform from ACD/Labs designed to support integrated experiment design, planning, execution, and analysis across high-throughput synthesis (HTE), process chemistry, and preformulation/materials studies. It is intended for scientists, data scientists, and IT teams working within the design-make-test-analyze (DMTA) cycle in pharmaceutical and life sciences settings.

The platform operates as a single interface that connects data across an entire experimental workflow — from initial design through to decision-making — and supports integration with laboratory hardware, automation equipment, analytical instruments, and informatics systems.

Application Areas

• High Throughput Experimentation: Design, execute, and analyze HT experiments in one interface. Identifies optimal reaction conditions by automatically assembling connected data in one place, and supports reuse of HT data to accelerate future projects.
• Process Chemistry: Supports design, execution, and analysis of process optimization and scale-up synthesis. Provides a single interface for both lab-scale and pilot-scale workflows, with automatic assembly of real-time and sampling data to identify optimal scale-up conditions.
• Material Studies: Supports design, execution, and analysis of diverse material studies. Automatically assembles critical process parameters (CPPs) and material attributes such as solubility, stability, and thermal properties. Ensures CMC data traceability for regulatory readiness.

Experiment Design Features

• Import HT experiment designs from third-party statistical DoE software (e.g., JMP) or use integrable AI/ML tools to investigate critical process parameters.
• Drag-and-drop pre-defined material classes (reagent, catalyst, ligand, solvent, etc.) into a Composite Reaction Scheme to create experimental designs.
• Chemically-aware design allows drawing, importing, or searching inventory and registration systems to include specific materials and related metadata.
• Save and share experimental designs as templates to speed up future projects.

Experiment Planning Features

• Supports a wide range of plate-based experiment dimensions.
• Define material dispense locations by array patterns (well, row, column, block, stripe, etc.) and dispense types (single channel, multi-channel pipettes, etc.).
• Define material dispense amounts by weight, volume, molar, and referential units such as molar equivalents of limiting reagents.
• Define equipment-specific and scientist operations (dispense, heat, stir, etc.) using a fully configurable operations list.
• Define pre-process, in-process, and post-process sampling times for reaction profiling studies.
• Automated calculation of material amounts for each experiment array, with adjustment based on material availability.
• Fully integrated hazard assessment for all reaction materials, equipment, and operations.

Experiment Execution Features

• For manual dispensing: generates step-by-step reports for weighing materials and preparing reagent stock solutions.
• For lab automation and robotics: generates machine-readable files for import into instrument software, or sends instructions directly to instruments.
• Plans downstream sample preparation for preparative chromatography, registration and inventory, and high-throughput analytical data.
• Prepares sample lists for analytical instruments.
• Imports robot log files containing actual dispensed amounts, recorded parameters (temperature, stir rate, pH, etc.), timestamps, and comments after execution via solid and liquid handling robots.

Analytical Data Processing and Analysis

• Automatically performs targeted analytical data processing for LC/MS, HPLC, UHPLC, and NMR instruments.
• Native support for more than 150 instrument vendor data formats, including Empower, MassLynx, ChemStation, LabSolutions, and Bruker.
• Automatically associates analytical results with each respective well in a high-throughput experiment.
• Supports manual reprocessing of single datasets or batch reprocessing of entire plates on demand.
• Processes and analyzes LC/UV/MS data automatically linked to each sample within the same interface.

Results Visualization and Decision Support

• Visualize analytical results linked with the vessel or by well-plate location.
• Compare stacked chromatograms, spectra, and other analytical data.
• Generate heat maps, pie charts, and plots to support reaction optimization decisions.
• Export results to PDF, Microsoft Office Word, Excel, and PowerPoint, or to third-party systems for further data analysis and AI/ML modeling.
• Data is not locked into a proprietary format, allowing export to preferred data visualization software.

Data Integrity and Compliance

• Reduces the risk of error propagation from data transcription between systems by eliminating manual transcription across multiple software applications.
• Assures compliance with FAIR and ALCOA principles.
• Delivers normalized, structured data that can be readily exported for use in data science applications.
• Connects data throughout scientific workflows to ensure context for meaningful insights and reusable knowledge.

AI/ML Integration

• Supports integration of third-party AI models to guide design of experiments (DoE) across CMC studies including synthetic route optimization, process scale-up, work-up, and crystallization.
• Structured data generated and managed within Katalyst can be pipelined to machine learning and artificial intelligence models.
• Data goes directly from experiment execution to the database, supporting workflows in tools such as Python for data science applications.

Deployment and Integration

• Browser-based software supports simpler rollout, update implementation, and maintenance.
• Available for deployment on-premises or on the cloud (hosted in the customer's environment).
• Admin tools support remote management of the application environment, problem review, and resolution steps.
• Integrates with networked hardware, laboratory execution systems, lab automation equipment, analytical instruments, and informatics systems.
• Professional services and support teams assist in ensuring integrations continue to operate as intended.