How a Platform for Addressing the Challenges of "Dead" Data Works

Problem: According to the Allotrope Foundation, “Underpinning every experiment, every scientific decision, and every regulatory submission is data generated by a scientist using an instrument in the laboratory.” These mountains of analytical data are analyzed and interpreted in global R&D laboratories to help evaluate, identify, and characterize compounds and formulations. 


Organizations spend millions of dollars and time generating analytical data that is often used only once, then reported on for regulatory or intellectual property purposes in systems such as ELNs, LIMS, and archives, and forgotten. As it is stored today, analytical data is unstructured and located in heterogeneous silos in different formats. It is nearly impossible to search and retrieve (often captured as PDF or raw data file) and therefore unusable beyond its initial specific purpose. This expensive and under-used asset is ‘dead’ data.

Solution: The ACD/Spectrus Platform from Advanced Chemistry Development, Inc., (ACD/Labs) was designed and developed to address the challenges of ‘dead’ data, and is one example of a product that can help organizations leverage their data into knowledge and new insights.

Store data in context: Since analytical experiments are run to help identify and characterize structures and materials, contextual information helps the resulting spectra and chromatograms to be useful beyond the initial experiment. With ACD/Spectrus, the chemical context of analytical information—associated chemical structure/fragments/schema, recipes, and other relevant information—is intimately linked with spectra and chromatograms. Structured analytical data, in context, may be reviewed and re-applied to answer new questions and aid decision-making in future projects.

Apply and retain chemical intelligence: Intelligence is the application of skills and knowledge. Analytical scientists interpret analytical data and the knowledge they gain accumulates into experience they can apply in future investigations. A platform such as ACD/Spectrus enables this experiential knowledge to be captured. The human interpretation of data—connections between spectral elements and structural moieties—can be captured to share acquired knowledge and build a corporate knowledge base. Furthermore, algorithms in the software that aid data interpretation may be fuelled by this stored human knowledge around proprietary chemical space for future application.

Support faster, more confident scientific decisions: Once analytical data is captured in a structured environment and standardized, it must be accessible. Systems like an archive support the business of science where data is stored for regulatory purposes. The data in archives, however, rarely helps to drive scientific decisions. ACD/Spectrus can help analytical scientists and chemists reach quick conclusions in the identification of impurities, degradants, metabolites, ingredients, etc., with scientific search queries that allow the data to be interrogated by peaks, spectra, or other spectral/ chromatographic parameters; structure/substructure; numerical/text queries; and other chemically relevant fields.

Analytical and chemical information is stored as live data which means it is interactive and may be instantly reviewed, re-analyzed, and even reprocessed.

Homogenize disparate data: Numerous techniques and multiple instrument vendors with proprietary data formats are primary reasons that analytical data still resides in data silos. This problem has been discussed openly in the pharmaceutical industry where a number of organizations have formed the Allotrope Foundation. Their mission is to create an open framework to help scientists manage analytical data throughout its lifecycle. Applications on the ACD/Spectrus Platform handle multi-technique analytical data (LC-MS, GC-MS, Chrom, NMR, IR, Raman, etc.) regardless of instrument vendor in a single environment where they may be processed, analyzed, interpreted, reviewed, stored, and searched with ease.

For organizations that depend on analytical data to solve problems, ACD/Spectrus offers a platform to help preserve analytical intelligence. It may be integrated into the informatics landscape to complement existing systems while delivering unique value. This solution stores structured information in a searchable environment where the context of the initial experiment is preserved; and in a format so that it can be immediately re-used and reapplied in future studies.

For more information, watch the short video presentation at 

Categories: How it Works

Published In

Future Labs Magazine Issue Cover
Future Labs

Published: July 13, 2015

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