Software Development for High-Resolution Mass Spectrometry Analysis of Small Molecules: Enabling High-Throughput, Reproducible Data Processing and Annotation.
EMSL Project ID
51140
Abstract
Modern high-resolution mass spectrometry has dramatically increased the volume (distinct analytical techniques and polarity modes) and quality (higher resolving power, dynamic range, mass error accuracy, and precision) of complex mixture analyses of small molecules. However, increased compositional information results in a data processing "bottleneck", as the current data processing workflow is an interdisciplinary, highly complex, and time-consuming process. Furthermore, ongoing efforts to include hyphenation with chromatographic and ion mobility separations increase the volume and the data complexity. One of the significant challenges in this area is how to strategize the automation of signal processing, data reduction, and molecular identification techniques aimed to enable high throughput and reproducible molecular identification for a variety of samples (natural organic matter, lipids, metabolites, biofuels feeds and products, etc.), including distinct analysis methodologies. Within this context the three main objectives for this project are to 1) provide a modern, flexible, stable and sustainable software platform for mass spectra data-processing workflows, including hyphened methods, i.e., LC-MS, IM-MS targeting small molecules analysis; 2) develop a comprehensive molecular formula assignment algorithm merging state of the art approaches and universal mass spectrometry features; and 3) develop a robust confidence metric for formula assignment to enable analysis validation, compare algorithms results, and ensure analytical reproducibility, which is currently unavailable and sorely needed.
EMSL users and the scientific community will be provided with a cohesive, reliable, transparent, flexible, and platform for complex-mixture data processing, and molecular formula identification algorithms for small molecules. The platform will be available to the user community. EMSL currently has a high demand for natural organic matter analysis, and it will increase with the expansion of studies of the interface of terrestrial and aquatic environments at the molecular level.
Project Details
Start Date
2019-10-01
End Date
2020-11-30
Status
Closed
Released Data Link
Team
Principal Investigator
Co-Investigator(s)
Team Members