MLibrary

MLibrary performs database-driven identification of androgenic anabolic steroids (AAS) and their metabolites from MALDI-TOF-MS and MALDI-TOF-MS/MS data for urinary anti-doping screening.

Key Features:

• Database search engine: Compares experimental MALDI-TOF-MS and MALDI-TOF-MS/MS spectra against a comprehensive library of theoretical values.
• Automated spectral interpretation: Automates interpretation and evaluation of MALDI-TOF-MS and MALDI-TOF-MS/MS spectra to flag potential positives in single MS analyses.
• Two-step workflow: Implements initial MS screening to identify candidates followed by MS/MS-based confirmation.
• Fragmentation matching: Confirms candidates by matching experimental MS/MS fragmentation spectra with a pre-assigned database of standards.
• Matrix applicability: Applied to urinary screening and demonstrated on spiked urine samples.
• Extensibility: Designed for expansion to additional compound classes beyond AAS.

Scientific Applications:

• Anti-doping urinary screening: Identification and confirmation of anabolic agents and metabolites in urine for anti-doping control.
• Single-MS prescreening: Detection of potential positives from single MALDI-TOF-MS analyses prior to confirmation by MS/MS.
• Tandem-MS confirmation: Verification of candidate identifications by matching MS/MS fragmentation patterns to known standards.
• Method validation: Demonstrated utility in analysis of spiked urine samples for assay validation and performance assessment.

Methodology:

MLibrary compares experimental MALDI-TOF-MS spectra to a library of theoretical values to identify possible positives, then confirms candidates by matching experimental MALDI-TOF-MS/MS fragmentation spectra against a pre-assigned database of standards.