Science & Chemistry Software Blog

How to Benchmark your Digital Transformation Performance and AI-Readiness

Sanji Bhal Nov 14, 2024

Every R&D organization either has AI/ML projects underway or ambitions to implement them. Use our benchmarking pyramid to identify the current state of digitalization and AI-readiness in your project/department/organization, so you can plan effectively for more aspirational goals.

Computer Assisted Structure Elucidation of Two Polyenol Natural Products (Adenosine and Uridine) Using Structure Elucidator Suite

Mikhail Elyashberg Nov 5, 2024

In a 2023 article published in Eur. J. Org. Chem, the incorrect structures of two natural products and their subsequent reassignment was discussed. Here we discuss how Structure Elucidator Suite was used to verify these structures.

Top 3 Trends in the World of Physicochemical Properties

Bara Townsend Oct 29, 2024

Andrius Sazonovas, ACD/Labs Head of Development of Percepta, shares the key takeaways from the annual PhysChem Forum meeting that brings together scientists from industry and academia to discuss physical chemistry, ADME and toxicity.

Sustainable Analytical Labs: Software for Greener Chromatography

Baljit Bains Oct 11, 2024

Discover how sustainable chromatography can reduce the environmental impact of analytical labs by applying the 12 Principles of Green Chemistry. Learn about strategies for minimizing solvent use, enhancing energy efficiency, and utilizing predictive software tools to foster eco-friendly practices while maintaining accuracy and efficiency in research.

How to Choose NMR Data Analysis Software That’s Right for You

Sarah Srokosz Oct 2, 2024

Choosing the right NMR data analysis software is crucial for extracting meaningful insights from your experiments. Important factors to consider include compatibility with various data formats, advanced analysis capabilities, ease of use, deployment options, and customization potential. Carefully considering these aspects will help you choose the right software to streamline your workflows and improve data accuracy.

Computer Assisted Structure Elucidation of Boerelasin B Using Structure Elucidator Suite

Mikhail Elyashberg Sep 25, 2024

The structure of Boerelasin B (molecular formula C₂₉H₃₅NO₄) was determined from 1D and 2D NMR spectra as well as by comparison of the spectroscopic data with those of a known similar structure isolated from the same fungus. The NMR data obtained were used by us for challenging Structure Elucidator Suite.

Computer-Assisted Elucidation of Norflavicansone Using Structure Elucidator Suite

Mikhail Elyashberg Jul 18, 2024

The structure elucidation of norflavicansone, a proton-deficient metabolite, was carried out using CASE and DFT calculations with Structure Elucidator Suite.

LogP vs LogD – What is the Difference?

Bara Townsend Jul 11, 2024

LogP and logD are important values to consider during the drug design process as both give insight to the lipophilicity and hydrophilicity of compounds.

A Beginner’s Guide to Mass Spectrometry: Mass Analyzers

Baljit Bains Jun 14, 2024

The choice of mass analyzer can have a significant impact on the resolution, accuracy, and speed of the mass spectrometry analysis; making it crucial for scientists to understand the various types available and their respective advantages.

NMR Spectroscopy Data—Beyond Single Structure Verification

Sarah Srokosz May 24, 2024

NMR spectroscopy's versatility as both a qualitative and quantitative tool makes it indispensable in modern analytical laboratories. Explore a selection of the sophisticated capabilities of NMR data and how ACD/Labs’ portfolio of software for NMR data analysis enhances these workflows.

ACD/Labs Blog