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Analytical Data Standard—Allotrope Foundation & ACD/Labs

Advantages of Data Standardization

The Allotrope™ Framework is setting a new standard for the way organizations leverage scientific data. The Framework provides unique advantages that speed up research and development, expand data mining capabilities and, more importantly, drive innovation.

As a trusted scientific software developer ACD/Labs has offered the many advantages of standardized, digitized, accessible analytical data to the R&D community for almost a decade through the utilization of its own proprietary standards; however, times change and ACD/Labs stands ready to support industry standards that deliver:

Data Integrity

The FDA's guidance on data integrity states:

"...Data integrity refers to the completeness, consistency, and accuracy of data. Complete, consistent, and accurate data should be attributable, legible, contemporaneously recorded, original or a true copy, and accurate (ALCOA)."

Analytical data is often used as the proof of chemical identity, quality, and purity in regulatory submissions. Scientific instrument innovations rely on data format flexibility and efficiency, which can be compromised by being restricted to only writing natively to a third party standard data format. Automated Integration is available with numerous analytical instrumentation allowing the Spectrus Platform software to reduce the burden and potential risk of manual transcription. Spectrus helps address data integrity at the source. 

Recognizing the importance of data integrity in automated interpretation of file format conversion, ACD/Labs has offered the import of >150 instrument vendor data formats for >20 years.

Adoption of the Spectrus format offers a single, common data format for all major analytical techniques.

Scientific Reproducibility & Repeatability

The ability to reproduce or repeat a scientific measurement or experiment is a fundamental need in R&D. The impact of inaccurate and/or incomplete descriptions of methodology, along with seemingly minor mistakes in manual data capture or transcription can be devastating. In many organizations the metadata necessary for experiment documentation is often incomplete, incorrect due to manual entry, or distributed among multiple software applications, databases, or even document.

ACD/Labs' capabilities for capturing, storing, and leveraging experimental data with chemical context enable scientists to work with confidence. ACD/Labs offers software to plan and execute experiments, analyze the results while managing the essential meta data, and leveraging standard ontologies where available.

ACD/Labs software systematically captures method information and parameter values (meta data) for completeness and to avoid inaccuracies and re-experimentation.

The ability to design, execute, capture, assemble, and automatically reassemble live analytical scientific data in a searchable, shareable format enables others to review and understand what was done, to reproduce or augment results, and to share methods, data, and results.

IT and Systems Integration

The evolution of scientific instruments and analytical technologies leads to an exponential diversity of possible systems and configurations. By comparison, the number of different data formats is far smaller, and yet still variable enough to lead R&D organizations to seek simplification and homogeneity through a universal data standard.

IT groups seek to reduce costs and overhead by having a minimal number of applications and integrations to implement and support. At odds with this is the demand for custom solutions in support of customer specific and strategic scientific workflows.

A single, universal data format can simplify integration between applications but as with other technologies, e.g., music and video files, electrical ports and cables, more than one standard may beneficially and cooperatively exist, including the Allotrope Data Format.

The majority of advantages sought through a single universal data format or data standard may be substantially realized through the ACD/Spectrus Platform with its APIs, automation capabilities, and vendor agnostic, multi-technique data handling. These advantages include:

  • Enhanced data integrity, quality, and regulatory compliance of analytical data in real time
  • Easier support and maintenance through decreased software/hardware integrations
  • Improved system and process automation
  • Gains in efficiency through the capability to connect people to all types of analytical data including, raw data, results, and evidence
  • Improved data accessibility—find, share, and leverage live analytical data

Reduce Manual Processes and Paper

Vast quantities of analytical data and chemical information are collected throughout R&D to characterize and identify chemical compounds, scout ideal routes, track materials, monitor the quality and purity of materials and processes, and to provide proof to regulatory authorities. Much of this data is collected on an assortment of instruments, using multiple analytical techniques, and stored in a variety of systems including instrument software (CDS, SDMS, etc.), ELN's, LIMS, and Microsoft® applications.

The current reliance on the manual transcription of data between systems is a common problem that introduces the risk of errors into data used to make critical decisions on a daily basis.

ACD/Labs products and solutions help reduce manual processes and the human transcription of data between systems via direct data import through instrument and software configurations and integrations. This empowers organizations with confidence in information transfer, data integrity and the ability to manage assembled, connected scientific data. Reduction of manual processes through digitization of data and workflow automation delivers much sought after efficiency gains.

Streamlined Data Access

The primary value of data from a particular test of a process or workflow is that it can be used immediately and locally for a particular purpose. This includes making decisions about composition, purity,  safety and a variety of other possibilities. Sometimes a lack of contextual metadata can impede scientists' ability to draw conclusions.

Other beneficial uses of that data include:

  • Data aggregation
  • Data access and sharing
  • Derivation of insights
  • Identification of outliers and/or broader trends in processes
  • Monitoring of resource usage and performance
  • Data mining

Spectrus working with the Allotrope Data Format (ADF) is one way to capture and take advantage of analytical data and contextual meta data. Spectrus supports queries that enable finding data in seconds. Furthermore, solutions based on Spectrus facilitate data sharing between partners for a variety of purposes.

A Perspective on Consolidated Requirements Across Industries and Shift in Focus to Innovation and New Market Opportunities

Allotrope Foundation seek a reduction in complexity and diversity of customer requirements. This also helps vendors of instruments, software, and providers of professional services. It is ideal to have a standard flexible enough to accommodate more dimensionality, detail, or complexity of data while still supporting legacy data. Support of legacy data requires long-term investment and historical format support such as that offered by ACD/Labs since 1994.

ACD/Labs is a member of the Allotrope Partner Network. As an Allotrope Foundation partner ACD/Labs will continue to support the instantiation and proliferation of the semantic foundation and data ontology that the Allotrope Framework offers.