Polysorbate Structural Atlas from Ion Mobility-Mass Spectrometry

A 2026 structural atlas compiled from drift tube ion mobility-mass spectrometry (DTIMS-MS) measurements of polysorbate mixtures. The dataset, created by Kyle E. Lira, contains 536 molecules with discrete chemical formulas (350 in PS-20 and 186 in PS-80) and 41 empirically defined mobility-mass correlations. Each collision cross section (CCS) measurement exhibits high analytical reproducibility (<0.4% RSD).

Use Cases

• Predicting the location of individual polysorbate oligomer species based on the 41 empirically defined mobility-mass correlations.
• Characterizing the chemical composition of complex polysorbate mixtures based on collision cross section (CCS) measurements.
• Studying surfactant degradation and autoxidation in pharmaceutical formulations based on identified chemical species.
• Improving analytical workflows for surfactant analysis based on the curated CCS database for polysorbates 20 and 80.

Strengths

• Contains 536 molecules with discrete chemical formulas identified from polysorbate 20 and 80.
• Includes 41 empirically defined mobility-mass correlations for predicting oligomer species.
• Measurements show high analytical reproducibility (<0.4% RSD, n ≥ 4 replicates).

Limitations

• Column-level documentation is absent; field semantics must be inferred after download.
• Row count is unknown, which may limit suitability assessment.
• The dataset is small in scale (636.1 KB), indicating a limited scope focused on specific polysorbate species.

Provenance

Source

figshare

Collection Method

Drift tube ion mobility-mass spectrometry (DTIMS-MS) measurements of US Pharmacopeia standards.

Freshness

Last updated 2026-06-04 02:29:30; freshness should be verified.