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Conference

ACS Fall 2023 – Harnessing the Power of Data

Oral Presentations

Leveraging the browser for next-generation analytical data processing and management

Sunday, Aug 13, 2023

11:10AM - 11:25AM

Room Nikko II - Hotel Nikko San Francisco

Austin Blue, Inside Account Manager, ACD/Labs

Division: Division of Chemical Information
Session: Helping Chemists Manage their Data
Session Time: 8:00 AM – 11:25 AM

Session Type: Oral – Hybrid

Analytical data processing is moving to the Internet browser. Browser-based apps are easy to access, and many such apps are cloud-based and available from anywhere. In addition, cloud deployments provide computing power on-demand, cutting costs and time.

In response, several browser-based analytical data processing tools have emerged. But until now, such commercial tools have been limited to single analytical techniques and to the data formats of the associated instrument vendor. With most scientific labs owning a variety of analytical instruments from multiple vendors, software complexity increases. Each vendor outputs data in their own proprietary format and are not interoperable, thus, scientists are reliant on the vendor processing tools. Scientists must learn and switch between multiple processing interfaces. Here, we present a simplified software landscape: a vendor-neutral browser-based tool for NMR, chromatography, and hyphenated MS data, including processing, interpretation and databasing. Now, the tools scientists need are available in the browsers they already use, regardless of location and operating system.

Users can import raw xC/UV/MS and NMR data from most major instrument vendors and access a complete set of technique-specific processing tools. The integrated chemical structure widget adds chemical context, which can be further supported with NMR prediction capabilities. Processed data can be stored in a database and reported with the dynamic in-browser reporting engine. Chemically intelligent database querying makes it easy to retrieve, reanalyze, and share data and insights.

This software was designed for both cloud and on-premise deployment from a single server or computer. This flexibility allows organizations to choose the model that fits their size, use patterns, and security requirements.
Introducing support for multiple analytical techniques and vendor neutrality to a browser-based application streamlines analytical data handling workflows and decreases the barrier to effective data management, especially for centralized labs.

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Assembled, contextual, integrated analytical data: Beyond standardization

Tuesday, Aug 15, 2023

11:25AM - 11:50AM

Room Monterey I - Hotel Nikko San Francisco

Mary McKee, Account Manager, ACD/Labs

Division: Division of Chemical Information
Session: FAIR Management of Spectroscopic Data in Chemistry – Solutions and Standards
Session Time: 8:00 AM – 12:00 PM

Session Type: Oral – In-person

Analytical data is one of the key drivers of chemistry. Scientists rely on the results of LC/UV/MS, NMR, NIR, and many other techniques to understand the structure and composition of materials; the processes by which they are made; to evaluate the performance of experiments, materials, or processes; and to provide proof of compliance and evidence to regulatory authorities.
Analytical data access needs to go beyond the availability of static reports, tables of data, and “dead” images of spectra. Effective management of spectroscopic data means enterprise-wide access to raw and/or processed analytical data away from the scientific instruments it is generated on and contextualized to allow meaningful and immediate re-use.
The diversity in analytical techniques, proprietary vendor formats and software make on-demand access a challenge. Moreover, data scientists now require access to the same analytical data—engineered differently for their purposes.
Analytical data management that follows truly FAIR principles necessitates unification across techniques, vendors, and data formats. While work around creating adopted industry standards is important and ongoing, R&D organizations need solutions today. Scientists and data scientists need faster access to data, on-demand. Here we will discuss a system that addresses many analytical data management hurdles:

1. Import and conversion of all major vendor data, across multiple techniques to a unified, digitalized format ready for human and machine use
2. Chemically and spectroscopically searchable data for on-demand retrieval, review, and (re)processing; stored with associated meta data, experimental context, and integrated chemical structure(s)
3. A browser-based interface for viewing and (re)processing of data, addressing OS interoperability
4. No-code/low-code interface to configure and manage analytical dataflows for automated data marshalling from source to destination, data conversion, processing, and reporting/export
5. Well-developed API for data scientists to access, abstract, and engineer data for downstream BI or ML/AI applications

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Consolidating drug development data within a pharmaceutical laboratory: Comparing information management tools from software applications

Sunday, Aug 13, 2023

08:40AM - 08:55AM USA / Canada - Pacific

Room Nikko II - Hotel Nikko San Francisco

Jesse Harris, Digital Marketing Coordinator; ACD/Labs

Division: [CINF] Division of Chemical Information
Session Type: Oral – Hybrid

Development of pharmaceutical drugs encompasses the use of multiple data sources such as chemical structures, analytical data, meta data, and process parameters. The data types are often siloed in electronic lab notebooks (ELN), laboratory information management systems (LIMS), chromatography data systems (CDS), in-house databases, etc. Development teams often use Excel spreadsheets to summarize all this data. However, this technology has several limitations, such as a lack of chemical intelligence, file versioning concerns, and the inability to view the analytical data directly. Alternatively, researchers can seek to use CMC informatics software designed to support data access and analysis within pharmaceutical development teams.

This presentation compares the management of synthetic data with Excel and one such software application (Luminata®), using example data from the synthesis of an API (i.e., agomelatine). It describes the use of these technologies in process development, structure elucidation, and impurity carryover calculation. The presentation will also highlight differences between chemical data management technologies in pharmaceutical development.

 

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Poster Presentation

Implementation of software to bridge data management gaps in process development

Monday August 13, 2023

12:00PM - 2:00PM USA / Canada - Pacific

Poster Board #1016

Jesse Harris, Digital Marketing Coordinator; ACD/Labs

Session Type: Poster

Abstract: In 2019, a process development project team at a biopharmaceutical company began working to improve the synthetic route of an API. In addition to route development, the team wanted to streamline chemical and process data management and simplify regulatory submissions.

They used Luminata®, a chemistry manufacturing and control data management tool, to achieve these goals. The software reduced the time spent organizing spreadsheets and tracking analytical files during both the experimental and regulatory submission phases of the project. Luminata also contributed to a broader shift in philosophy, where scientists have become more open about sharing data between colleagues.

Key benefits of this transition included:

  • Improved result interrogation and decision making
  • Efficient data tracking
  • Reduced time compiling regulatory documentation
  • Simplified batch comparison for company management
  • Reinforcement of a data sharing culture

In this presentation we will share the results of implementation of this software for the process development team.

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