Baljit Bains, Marketing Communications Specialist at ACD/Labs reveals how Pfizer’s PSSM team tackled inefficient data processing by adopting Spectrus software, standardising data management, enhancing collaboration, and enabling AI integration.
Inefficient and non-standardised data processing, analysis, and reporting
Navigating the complexities of laboratories equipped with various instruments and diverse software packages is a common challenge in R&D organisations. Like many others, the team of process chemists in Pfizer’s Pharmaceutical Sciences Small Molecule (PSSM) team faced this problem. They had a variety of instruments and processed their LC/UV/MS data using multiple software packages. This resulted in scientists having to learn multiple applications with different interfaces. Equally problematic was data inconsistency, access, and lack of context (metadata, structures, etc.), the data was not findable, accessible, interoperable, and reusable (FAIR).
Implementing digitalisation for more efficient data integration and management
Most pharmaceutical organisations, including Pfizer, have already taken steps to optimise their workflows by adopting computerised tools to convert their manual processes and operations into digital formats (including digitisation of documents, automation of workflows, etc.). This not only minimises laborious, error-prone manual completion of tasks but also enhances data accessibility and sharing.
The PSSM team at Pfizer required consistent and standardised data that was easily accessible and shareable. To effectively meet these requirements, as well as the data management and efficiency goals of the team, a workflow using ACD/Labs Spectrus platform software was introduced. The Spectrus Platform allows for scattered data to be collected and integrated from all major LC/MS instrument sources into a single normalised format and enables the creation of workflows for semi- or fully- automated processing, analysis and customised data reporting. Knowledge management capabilities ensure that this normalised data is stored with its chemical context for use by scientists and data science projects.
Leveraging Spectrus software empowers users to harmonise and manage data more effectively, enables accessibility to data, and allows informed data-driven decisions to be made faster.
Harmonise data for easier retrieval
Spectrus provides a vendor-neutral and standardised solution to capture, unify, store, and access FAIR analytical data. It allows multiple file formats and data types to be harmonised into a single standardised data format and all analytical analysis and processing, no matter the technique the PSSM team use (NMR, LC/MS, and PXRD), can be done in a single interface, eliminating data silos and allowing data continuity.
Make informed data-driven decisions faster with better data management
With the new workflow, the PSSM scientists can store their homogenised data in centralised, easily accessible, chemically intelligent databases. These strategically curated databases of live analytical and chemical information can be easily searched by various parameters (structure, spectra, text-based queries) and ensure that scientists have access to the right data at the right time—empowering them to make insightful, confident, and informed decisions.
Easier collaboration
Good communication and collaboration across teams, facilities, and partners is essential for an efficient and effective workflow. Spectrus software digitalises analytical and chemical data—ensuring it is consistent, reproducible, and readily accessible in real time. With it, the PSSM team can create customised reports and add data to their ELN, enabling them to quickly share their data with the Analytical Research and Development (ARD) department, with whom they work closely.
Automation for improved efficiency
Workflow automation reduces repetitive work, significantly reducing the scientist’s relative time burden, freeing up valuable chemist time, and increasing the team's productivity and efficiency. Previously, they manually processed each sample, which would take an expert analyst about 5–10 minutes per sample. Using the tools available in the Spectrus-enabled workflow, this processing could be done in 1–2 minutes, reducing data processing time by more than 50% and saving scientists hours per week.
Enabling integration into artificial intelligence (AI) and machine learning (ML) initiatives
Spectrus prepares data for machine use by homogenising and storing it with its chemical context in curated databases. Export of this data in machine-readable format (i.e., JSON, XML) helps further prepare it for AI and ML applications. AI can very quickly analyse masses of data to identify anomalies and create simulation programs to accelerate the prediction of experiments.
Returns from FAIR, digitalised data
Expert data analysis and management tools like Spectrus, help support the digital transformation journey by delivering FAIR data to R&D organisations. Implementation of the Spectrus-enabled workflow provided transformative results for the PSSM team at Pfizer, boosting efficiency and accuracy of data collection, making collaboration easier, and allowing scientists to preserve and leverage their knowledge. Automated normalisation and assembly of data also means it will be available to machine learning and AI projects in the future.
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