OligoDistiller

OligoDistiller automates and simplifies the analysis of MS and MS2 data from complex oligonucleotides and their impurities.

Key Features:

• Peak Detection and Annotation: The tool annotates and quantifies oligonucleotide-related features from MS spectra of complex mixtures, including unknown impurities and overlapping isotope envelopes of distinct but unresolved species.
• Isotope Quality Metrics: Diverse isotope quality metrics are provided for each annotated feature.
• Interactive Data Review: An interactive module allows direct inspection of the part of the raw spectrum linked to a selected feature.
• MS2 Product Ion Assignment: Major product ions are assigned from MS2 spectra, enabling sequence coverage of oligonucleotides.

Scientific Applications:

• Impurity Profiling: OligoDistiller annotates and quantifies oligonucleotide-related impurities in complex synthetic mixtures, including unknown species and overlapping isotope envelopes.
• Sequence Confirmation: The tool assigns major product ions from MS2 spectra to confirm oligonucleotide sequence conformity.
• Critical Quality Attribute Assessment: The tool supports evaluation of impurity profiles, stability, and potential metabolites for therapeutic oligonucleotides.

Methodology:

OligoDistiller is implemented as an R package and web tool. It processes MS and MS2 data through automated peak detection, annotation of oligonucleotide features including overlapping isotope envelopes, quantification of detected species, and assignment of product ions from MS2 spectra.