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Katalyst D2D®

High Throughput Experimentation Made Easier Than Ever Before

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Katalyst D2D® Overview

Software to Streamline High Throughput Experiments from Design to Decide

Katalyst D2D (Design to Decide) is a software application that offers integrated, automated experiment planning, execution, and analysis. Everything you need for high throughput experimentation in a single interface.

Automated connection to live analytical data for each experiment means decisive and efficient decision-making for high throughput experimentation (HTE) and parallel medicinal chemistry.

Integrated machine learning tools support optimal experimental designs and export of structured results for cross-experiment analysis and AI/ML dataset preparation. Katalyst is essential for digitalized HTE.

Benefits

Efficient HTE that Enables AI/ML

Automate HTE in One Interface

  • Katalyst is purpose-built to automate and analyze your entire high throughput and parallel chemistry workflow in one interface.Integrate with your networked hardware, laboratory execution systems, lab automation equipment, analytical instruments, and informatics systems.

Ensure Data Integrity

  • Reduce the risk of error propagation from data transcription between systems. Katalyst automates manual tasks and eliminates transcription between the multiple software applications you currently use to design, plan, and execute HT, array-based chemistry or parallel synthesis.

ML-Enabled Reaction Design

  • Quickly achieve optimal reaction conditions using the ML Bayesian optimization algorithm. Input your parameters and let the software guide your design of experiments (DoE). Investigate a path to autonomous HTE using no-code AI models with interactive visualizations.

Decide Faster with Assembled Results

  • Katalyst automatically assembles all your analytical data, from entire studies, in one place. Data generated in HT experiments is connected with each well so you can get from Design to Decide in one application.
  • Conveniently reprocess batch data or a selection of experiment datasets, no matter the instrument.

Flexibility in Data Analysis

  • Visualize your results within the Katalyst interface or, because your data is not locked into our format, export it for analysis in your favorite data visualization software.
Leverage Structured Data for AI/ML

Leverage Structured Data for AI/ML

  • Pipeline the volumes of structured data you generate and manage with Katalyst, to machine learning and artificial intelligence models.

The Best Choice for Your Whole Team

Increased Efficiency

  • Reduce time spent assembling, managing, and sharing data
  • Execute experiments quicker with automatic procedure and robot worklists
  • Plan experiments faster with built-in templates and pre-dispensed plates (kits)

Seamless Sharing

  • Find and review data for your experiment efficiently with automatic data transfer from all the systems in your workflow, into the Katalyst interface
  • Access data from other experiments of interest, in the Katalyst interface. No need to be tied to the instrument lab or office computer to manage your data.

Structured Data

  • Katalyst delivers normalized, structured high throughput data that can be readily exported for use in data science applications

Contextualized Data

  • Connection of data throughout HTE workflows ensures context with data so that meaningful insights can be gained

Streamlined Deployment & Maintenance

  • Browser-based software means simpler roll-out, implementation of updates, and maintenance
  • Deploy on-premises or on the cloud (hosted in your environment)
  • Admin tools help you manage the application environment remotely, review problems, and provide resolution steps

Peace of Mind with Supported Integrations

Katalyst is designed to integrate with instrument hardware, software, and many applications typically used by HTE teams. Our professional services and support teams help ensure these integrations continue to operate as intended.

Intuitively design high throughput and parallel chemistry experiments. Drag-and-drop materials into the reaction scheme.

Plan HT experiments effortlessly with all your material sources accessible from one interface.

Generate machine readable files for robots or step-by-step instruction lists for manual execution.

Process and analyze all your analytical data, automatically linked to each well, in the same interface.

Visualize analytical results in series to make faster decisions. Reprocess data instantly when necessary.

How it Works

One Interface for Your High Throughput Experimentation

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  • 1 Design HT experiments in minutes
  • 2 Plan HT experiments effortlessly
  • 3 Execute HT experiments with ease
  • 4 Analyze-automated, targeted analytical data processing
  • 5 Decide with live analytical data and linked experiment information
Customer Reviews
“Katalyst [D2D] gives us the flexibility to identify the best reaction conditions using the heat map and well-size visualization available, or by creating charts and plots of our own.”

Kayleigh Mercer
Investigator, Externalisation and Technical Excellence team, Medicinal Chemistry, GSK

“Katalyst D2D provides a robust database and data architecture that allows you to go from an experiment to a data science model very quickly, without the very tedious data cleaning. From a data science perspective, the data goes directly from running the experiment to being written to the database. You can pull that into Python to then do your data science workflows almost seamlessly”

Jason (Jay) Stevens
Associate Scientific Director, Bristol Myers Squibb

“Colleagues not skilled with HTE were able to design a 96-well experiment in less than 5 minutes and get into the lab to run them the same day with Katalyst D2D.”

Kevin Arendt
Bristol Myers Squibb

“Katalyst ensures that our HT data is captured correctly for AI/ML purposes. It’s high quality, consistent data—including reaction conditions, yields, side-product formation, and outcomes—that we can use directly to build robust predictive models.”

Iulia Strambeanu
Head of High-Throughput Experimentation, Global Discovery Chemistry, Johnson & Johnson

“Katalyst D2D is a wonderful tool for high throughput chemistry. From initial fabrication of the experiment, to analysis and processing of the data—it keeps everything all in one place.”

David Battersby
GSK

Product Features

Features of Katalyst D2D

  • Import experimental designs created in third-party statistical DoE software (e.g., JMP) or use the integrated ML tools to investigate critical process parameters
  • Drag and drop pre-defined material classes (reagent, catalyst, ligand, solvent, etc.) into the Composite Reaction Scheme to create your experimental design
  • Save and share experimental designs as templates to speed up future projects
  • Chemically-aware design allows you to draw, import, or search your inventory and registration systems to include specific materials and related material metadata into your design
  • Support for a wide range of experiment dimensions. From single-vessel jacketed lab reactors to 1536-nanoscale plate arrays.
  • Define material-dispense locations by array patterns (well, row, column, block, stripe, etc.) and dispense types (single channel pipettes, multi-channel, vol/time, etc.)
  • Define material dispense amounts by weight, volume, molar, and various referential units (molar equivalents of limiting reagents, etc.)
  • Define equipment-specific and scientist operations (dispense, heat, stir, etc.) for each experiment 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. Adjust amounts based on material availability.
  • Fully integrated hazard assessment for all reaction materials, equipment and operations

Manual dispensing of materials

  • Generate a report with step-by-step instructions for weighing materials and preparing reagent stock solutions

Material dispensing via lab automation/robotics

  • Generate machine-readable files for import into instrument software
  • Send instructions directly to instruments
  • Plan downstream sample preparation for preparative chromatography, registration and inventory, and high throughput analytical data

Sampling for analysis

  • Prepare instruction lists for analytical instruments
  • Automatically perform targeted analytical data processing
    • Process and analyze data from LC/MS, HPLC, UHPLC, and NMR instruments
    • Native support for >150 instrument vendor data formats including Empower, MassLynx, ChemStation, LabSolutions, and Bruker
      Review the list of supported formats
  • Automatically associate results with each respective well in your high throughput experiment
  • Reprocess single data sets or entire plates of data on-demand through the web client
  • Visualize analytical results linked with the vessel or by well-plate location
  • Compare stacked chromatograms, spectra, and other analytical data
  • Export results to
    • PDF, Microsoft Office Word/Excel/PowerPoint
    • Third-party systems for further data analysis and AI/ML modeling
Deployment/Integration Options

Deploy On-Cloud or On-Premises

Katalyst D2D has been successfully deployed both on-premises and client-hosted Cloud (e.g., AWS). We will help you with implementation and provide support for your deployment.

Tailored to Your Process & Environment

When it comes to complex workflows, one-size solutions will not fit everyone. We work with you to design the deployment and integration of Katalyst to serve your hardware, data, and software. Get the custom fit of an in-house solution with the quality and upkeep of a supported, commercial product.

Designed to Easily Integrate into Your Existing Informatics Infrastructure

Spend your time on reaction optimization, not administrative tasks.

Katalyst D2D has been designed to integrate with your laboratory execution systems, lab automation equipment, analytical instruments, and informatics systems.

So, instead of transcribing between systems or copy/pasting, you can concentrate on screening optimal catalysts, solvents, and reaction conditions to move projects along faster.

Systems That Integrate with Katalyst D2D

1Use your preferred Design of Experiments (DoE) tools and import into Katalyst D2D to get started.

2Integrate internal and external chemical inventories and sources to help plan your experiments. If you use pre-dispensed plates (kits), manage those in Katalyst too!

3When you’re ready to start your experiment, generate barcodes, sample IDs, and machine-readable instructions for dispensing equipment, automated reactors, and analytical instruments.

4Once your experiment is complete, the resulting data is automatically transferred to Katalyst. Analytical data (including LC, LC/MS, NMR) is automatically processed and made available for review.

5Generate a variety of reports that include all the relevant information. Integrate transfer of pertinent results into inventory and sample submission systems, if desired.

View All Integrations

Compatible with All Your LC/MS & NMR Instruments

  • JEOL
  • FOSS
  • Jasco
  • Bruker
  • Allotrope Foundation
  • Varian
  • Agilent
  • Dionex
  • ThermoFisher
  • Shimadzu
  • Hitachi
  • Tecmag
  • Sciex
  • Pistoia Alliance
  • PerkinElmer
  • Ocean Optics
  • Magritek
  • Leco
  • Stoe
  • Waters
  • TA Instruments
See All Supported Formats
Learn More about Katalyst D2D
Article

The Implementation and Impact of Chemical High-Throughput Experimentation at AstraZeneca

High-throughput experimentation (HTE) has transformed pharmaceutical discovery by enabling parallel chemical reaction optimization, especially for complex catalytic processes. AstraZeneca’s 20-year HTE journey has fostered a global specialist community, enhancing efficiency and sustainability. This review explores case studies, current technology, data science integration, workflows, and future advancements in HTE.
Case Study

Improving HTE Efficiency in Process Chemistry

Follow the progress of an HTE team as they streamline a fragmented workflow to integrate systems and deploy end-to-end software from design and execution to analysis; with flexible LC/MS data processing—automated and batch re-processing. Resulting in dozens of chemists running hundreds of experiments more efficiently than ever before.
Case Study

Facilitating AI/ML in Chemistry R&D

How pharmaceutical researchers are using HTE and Katalyst D2D to realize AI/ML goals. From those that see the potential for building robust models with data managed with Katalyst; successfully building AI/ML-friendly datasets; to leveraging integrated ML-powered experiment design to optimize reactions with 50% fewer experiments.
Article

Machine Learning Shows Promise for Advancements in Lab Data Analysis

ACD/Labs discusses machine learning in their software with Tanya Samazan of Instrument Business Outlook. Read about ML-based experiment design and ML-based array planning for high throughput experimentation (HTE); and ML in spectral, chromatographic, and property prediction software.
Press Release

ACD/Labs and Atinary Technologies Announce an Artificial Intelligence (AI) Informatics Partnership

ACD/Labs and Atinary Technologies announce a partnership to fast-track digitalization of R&D and smart lab automation.
Presentation

Systems & Capabilities that Facilitate Digitalization & AI-Ready Data

A. Waked, ACD/Labs

Browser-based software for analytical data processing and interpretation, high throughput chemistry workflows, and automation of analytical and chemical processes.
Presentation

Enabling AI and Dataset Production across the Chemistry Enterprise at BMS

K. Golden & J. Stevens, BMS

Scientist Kristine Golden discusses the use of high throughput experimentation (HTE) and Katalyst D2D software to generate high quality data for ML and AI models.
Blog

Sustainable Catalysis

Sustainability is a growing concern in all aspects of life, and scientists have a unique role in finding solutions to environmental problems. One area where chemists can have a profound impact is the selection of catalysts.
Presentation

Enabling End-User HTE at GSK

K. Mercer, GSK

Hear how Katalyst D2D software has enabled GSK to streamline HTE design and execution and more efficiently capture high-quality data from these experiments.
Presentation

Addressing the Need for More Efficient Analytical Data Processing and Management in High Throughput Experimentation (HTE)

N. Dare, ACD/Labs

Learn how ACD/Labs software is used in R&D labs like yours to effectively digitize and manage analytical data, and increase efficiency.
Article

The right tech can fill gap between lab scientist and data

Richard Lee discusses how automation, integration, and other tools can help with effective access and analysis of lab information.
Podcast

Reaching New Heights with High Throughput Experimentation

Join us on a 4-decade journey through HTE. From the 80s and early 90s, to what's happening in pharmaceutical labs today, and what scientists hope for in the future.
Blog

5 Things to Consider When Creating or Expanding HTE Labs

The pharmaceutical industry has renewed its interest in HTE these last few years. Leaders see it as a way to get medicines to patients faster, but they’re also attracted by the sheer quantity of data generated in parallel experiments. How and where should HTE be set up for maximum success? Read this blog for questions that should be considered.
Webinar

Smash the Bottleneck of Analytical Data Processing in High Throughput Experimentation

See how Katalyst D2D can help streamline the processing and review of analytical data, directly associate analytical results with array…
Webinar

Practical Considerations for Improving High Throughput Synthesis

K. Arendt, BMS

Kevin Arendt of BMS showcases how they are using Katalyst D2D. An introduction to Katalyst D2D for those involved in high throughput (HT)/parallel synthesis, looking to improve automation productivity gains, or considering investments in automation.
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