Science & Chemistry Software Blog

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.

Hectoramide B

Mikhail Elyashberg May 17, 2024

The 1H NMR spectrum of Hectoramide B (molecular formula C₃₄H₅₀N₄O₇) was remarkably similar to that of the previously determined structure of hectoramide A. This posed a difficult structure elucidation, but by introducing minor structural constraints into Structure Elucidator Suite, this challenging problem was solved in a few minutes (in this case using the IR spectrum).

FAIR Data—What Does it Mean for the Lab Scientist?

Sanji Bhal May 2, 2024

The FAIR data guidelines are central to effective data management and the ability to leverage institutional knowledge. Unfortunately, not everyone understands the concepts. Read about the goals and benefits of FAIR data for scientists and the organization; and practical considerations for implementation.

Sustainable Catalysis

Baljit Bains Apr 18, 2024

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.

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