A User Interface Framework for Rigorous and Automated NMR Metabolomics Workflows
EMSL Project ID
51664
Abstract
NMR is powerful tool to study complex systems due to its non-destructive, quantitative, and global profiling capability making it an indispensable part of metabolomics research. EMSL's NMR instrumentation makes automated data acquisition routine, however, gains in throughput won't fully be realized until bottlenecks in the downstream data handling workflows are improved. Our long term objective is to develop a robust and flexible R package and a corresponding user interface (UI) which will allow for end-to-end handling of NMR data - from raw data processing to quantitated metabolites which can be statistically analyzed. This objective is a large undertaking which requires solutions to several unsolved algorithmic challenges. Thus, we will develop a modular R package framework that will allow us to create, leverage and modify state-of-the-art algorithms, as appropriate, at each step of the NMR data processing pipeline. Beyond building this framework, we will build and validate a module allowing for automated quantitation of high throughput targeted metabolites as the first step in developing an end-to-end NMR processing framework. This will be accomplished by identifying, validating, modifying, and implementing pre-existing state of the art open-source programs to support this step. This work aligns well with the Open Source Data Analysis Software Suites Value Stream in our EMSD/EMSL Roadmap and Decadal Goals. In addition, it will help automate and increase the throughput and reproducibility of our NMR metabolomics capabilities, aligning with our five year EMSD/EMSL roadmap goals.
Project Details
Start Date
2020-10-26
End Date
2021-09-30
Status
Closed
Released Data Link
Team
Principal Investigator
Co-Investigator(s)
Team Members