• Computer-Assisted Structure Identification (CASI) for more Efficient Data Management

Mass Spectrometry & Spectroscopy

Computer-Assisted Structure Identification (CASI) for more Efficient Data Management

Mar 13 2023

The immense amount of analytical information generated daily puts analytical data management at the core of every R&D organisation. Combining, organising, 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 analytical data streams more accessible and re-usable, creating a globally accessible centralised database. This was no small feat given the amount of GC/MS data accumulated over the years. Ultimately, their aim was to leverage their existing data and reduce the amount of manual structure identification of aerosol components in smoke from conventional tobacco products and e-cigarettes, freeing up valuable scientist time.  

The business required software that was vendor agnostic, capable of storing method data and other chemical information with spectra, and able to add spectral and chemical information automatically on an ongoing basis for centralised search and access. ACD/Labs software has been used by R&D organisations globally to standardise, process, and manage analytical data. The company selected MS Workbook Suite specifically as it fulfilled all their software requirements. MS Workbook Suite was used to create a centralised reference database of their GC/MS spectra and associated chemical information, providing context specific access to data. Cloud deployment was later adopted allowing for faster and streamlined access to stored data. Overall, this R&D organisation has seen an improvement in accuracy and speed of their structure identification. Read the full case study.

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International Labmate 48.6 - September 2023

September 2023

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