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ACD/Labs Blog

Sanji Bhal
The biggest barrier to AI/ML in R&D is poor scientific data. Scattered, inconsistent, and inaccessible data hinders automation, integration, and insights. Organizations must prioritize data standardization, automation, and culture change to unlock AI/ML's full potential and empower scientists.

Mikhail Elyashberg
Oberlies and co-workers isolated a new natural product, Wheldone (molecular formula C25H34O6). Its structure was elucidated by one- and two-dimensional NMR and mass spectrometry. We used data from this article to challenge Structure Elucidator Suite.

Baljit Bains
Optimizing chromatography ensures accurate, reproducible, high-resolution methods. Fine-tuning parameters like stationary phase, mobile phase, and instrument settings enhance method performance. Software tools for simulation, optimization, and method transfer simplify development, create robust methods, and ensure efficient analysis across systems.

Sherry Myles
A Markush structure represents a group of related chemical compounds, commonly used in patents, structural elucidation, metabolite identification, and mixture representation. It allows variations in substituents, positions, frequencies, and homologies, streamlining patent claims and ensuring broad protection. Learn how ChemSketch makes it easy to draw and enumerate Markush structures.

Mikhail Elyashberg
Okeke et al. reported the isolation of a novel catechol, Setosol (molecular formula C15H16O5). They acknowledged that this structure was unique amongst natural products, and such a ring system also appeared to be unknown amongst synthetic compounds. Considering the unusual properties of the structure, Bates et al. performed its verification and subsequent structure revision. Structure Elucidator Suite confirmed the structure revision through a comparison of NMR spectra of Setosol with those corresponding to the structure.

Baljit Bains
Chromatography Data Systems (CDS) are essential in modern analytical labs, serving as centralized hubs that integrate with instruments, streamline workflows, manage data, and ensure precise, high-quality results across diverse industries. Read more to learn how to unlock the full potential of data from your CDS.

Sanji Bhal
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.

Mikhail Elyashberg
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.

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