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Synthetic Chemistry

Process all your analytical data in a single interface to verify structure-spectrum consistency. Streamline HT synthesis and automate analysis. Manage process chemistry information more effectively. Take molecular properties into account before synthesis.

Software for Synthetic Chemists

As a synthetic/medicinal/process chemist you design synthetic routes for target compounds, test and develop those routes, characterize the products, and document your results.

Whether you work in pharma/biotech, food science, the petroleum industry, or consumer goods, we have software to support your research.

Our applications will help you:
  • Process and interpret spectra so you can characterize reaction products quickly and with confidence
  • Streamline high throughput and parallel experimentation
  • Manage route scouting and impurity data in process development
  • Understand molecular behaviour through property prediction

With Spectrus Processor, you can process/re-process NMR, LC/MS, IR, and other analytical data in a single interface, regardless of the instrument it was collected on. You can also…

  • Attach chemical structures to spectra
  • Assign peaks to atoms (NMR), or structure fragments (MS, IR, Raman, etc.) by dragging-and-dropping from peak to structure
  • Evaluate structure/spectrum consistency
  • Generate formatted multiplet reports (for NMR data)
  • Create comprehensive reports with annotated spectra at the click of a button

Use Best-in-Class NMR Prediction for Added Confidence

Our 1H and 13C NMR predictors have been the go-to for chemists and spectroscopists for more than 20 years. Accurately predict NMR spectra for complex molecules, peptides, polymers, and mixtures directly from structure. You can also simulate experimental conditions and overlay predicted and experimental spectra for speedy interpretation.

Katalyst D2D is designed to handle your entire HT workflow in a single interface. Once deployed and integrated into your environment…

  • Designing an experiment is as simple as drag-and-dropping materials (reagents, catalysts, solvent, etc.) into the reaction scheme
  • You can visually review your experiment plan in an array-based layout
  • Both manual and automated dispensing of materials are supported. You can even create instruction lists for analytical instruments.
  • LC/MS, HPLC, UHPLC, and NMR analyses are automated. The results are associated to each individual well. Re-process the whole plate or a selection of wells on demand.
  • You can visualize the results for each individual well, stack spectra and chromatograms for easy review, and export the results for reporting or further analysis

Breakaway from your spreadsheets and manage route scouting in software designed for chemical and analytical data. Luminata will help you:

  • Build comprehensive maps for your evolving process—include reagents, intermediates, and impurities for a complete record of your project
  • View the analytical data linked with each chemical entity in your process map. No more chasing analytical colleagues for results.
  • Make decisions with all the relevant data in one place—integrate Quality by Design (QbD) principles into route selection, devise your impurity control strategy, and extract data for regulatory submissions

Use PhysChem Suite to evaluate the real-world behaviour of candidates so you can focus synthetic efforts on entities likely to exhibit the performance you want. You can also use the software to design compound libraries with desired property profiles.

Our physicochemical predictions (pKa, logP, logD, solubility, etc.) are used by medicinal chemistry teams all over the world.

Customer Reviews
“All our routine analyses are being processed and reported using Spectrus’s fairly intuitive and the users have been happy with it. In the short time, I played with the IR tools I was able to get more out of the data than with the original instrument vendor software.”

Matthew Jones
Head TBDOS Discovery Analytical Research, Takeda

“We provide our medicinal chemists with a dozen LC/MS, LC/UV, and NMR instruments from various vendors including Agilent, Bruker, Gilson, Thermo, and Waters. Using one tool to process and analyze all this data, instead of a suite of five or more, will certainly streamline the efforts of my group.”

Dr. Amin Mirza
Institute of Cancer Research

“Using ACD/Labs NMR Predictors allows us to efficiently and reliably carry-on with our verification workflow and greatly save time in the process.”

Robert Marti
NMR Expert at PPG

“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

“We chose [Percepta] because it is the industry standard for pKa prediction…it will help us filter out compounds with undesirable physicochemical properties. The batch processing option will allow us to quickly triage large compound sets.”

Dr. Tom Carter
University of Oxford

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