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Sherry Myles
The previously undescribed natural product lumnitzeralactone, which represents a derivative of ellagic acid, was isolated from the anti-bacterial extract of the Indonesian mangrove species Lumnitzera racemosa Willd. The structure of lumnitzeralactone, a proton-deficient and highly challenging condensed aromatic ring system, was unambiguously elucidated by extensive spectroscopic analyses involving high-resolution mass spectrometry (HRMS), 1D 1H and 13C nuclear magnetic...

Sherry Myles
While the world of R&D is moving towards digitalization, the unique challenges of analytical data management continue to cause difficulties. In our 2022 Analytical data management survey we learned and confirmed that… Analytical data is diverse with multiple techniques, instrument vendors, and software It is stored and managed in many applications The majority still find...

Sherry Myles
The immense amount of analytical information generated daily puts analytical data management at the core of every R&D organization. Combining, organizing, accessing, and mining all this scattered and disparate data is a huge challenge faced by scientists every single day. To overcome this challenge, a leading international tobacco company decided they needed to make their...

Sherry Myles
What does digitalization mean when it comes to analytical data? Who does it help? How does it enable automation, AI, and machine learning? Feel like you have more chemical data digitalization questions than answers? Our team of experts at ACD/Labs is ready to assist with your digitalization, automation, and innovation goals. Richard Lee joins us...

nvision
How ACD/Labs Simplifies GC/MS & LC/UV/MS Project Management Modern mass spectrometrists are expected to detect and identify components with greater efficiency, despite increasing sample complexity and shrinking analytical group sizes. Mass spectrometrists require advanced informatics solutions that offer comprehensive coverage of MS analysis, interpretation, and reporting functions. Learn how ACD/Labs’ software strategies benefit mass spectrometrists...

Sherry Myles
The structure of a new isolate, ominoxanthone, could not be solved from the interpretation of the usual set of 1D/2D NMR data, so a Computer-Assisted Structure Elucidation (CASE) workflow (Structure Elucidator Suite) was used to rank the different possible structure candidates consistent with the scarce spectroscopic data.

Sherry Myles
This publication presents Sherlock, a free and open-source Computer-Assisted Structure Elucidation (CASE) software where the user controls the chain of elementary operations through a versatile graphical user interface, including spectral peak picking, addition of automatically or user-defined structure constraints, structure generation, ranking and display of the solutions.