In Silico Mass Spectral Library for Phosphoinositide Isomers

Over 1.7 million simulated mass spectra enable the fine-structure annotation of complex phosphoinositide lipids, which are critical for cellular signaling. The library was generated by Zhengjiu An using chemical derivatization with DMPDA to reprogram fragmentation patterns for distinguishing isomers. The dataset was last updated in April 2026.

Use Cases

• Differentiate phosphate positional isomers of phosphoinositides by matching experimental spectra against simulated diagnostic ion patterns.
• Identify acyl-chain composition and sn-positional variants in lipid species using the library's established fragmentation rules.
• Automate annotation of phosphoinositide isomers in tissue samples by integrating the in silico library with spectral matching algorithms.
• Investigate tissue-specific remodeling of lipid profiles during aging by applying the library to datasets from mouse organs.

Strengths

• Library contains simulated spectra for 1,736,028 distinct DMPDA-derivatized phosphoinositide structures.
• Derivatization strategy reported to increase detection sensitivity up to 10-fold.
• Workflow validated by application to aging mouse tissues, revealing organ-specific heterogeneity.

Limitations

• Dataset size is 163.2 KB, indicating a limited scope focused on simulated reference spectra rather than raw experimental data.
• Contains no raw sample data or experimental spectra columns for direct analysis.
• Application is highly specialized for a specific class of lipids (phosphoinositides) and a specific derivatization agent (DMPDA).

Provenance

Source

Zhengjiu An via figshare.

Collection Method

In silico simulation of mass spectra following chemical derivatization rules, applied to a vast space of theoretical lipid structures.

Time Range

null

Freshness

Last updated in April 2026.

Geography

Application data derived from aging mouse tissues; library simulation is not geographically bounded.