SMfinder

SMfinder performs identification and quantification of metabolites and lipids in metabolomics and lipidomics studies using MS/MS and MS2 spectral libraries combined with a single-spectral-permutation false discovery rate approach.

Key Features:

• Identification and Quantification: Identifies and quantifies a wide range of metabolites and lipids for both untargeted (shotgun) and targeted analyses.
• MS/MS / MS2 Database Integration: Incorporates an expandable MS2 (MS/2) database to support compound identification across analytical platforms.
• MS2 False Discovery Rate: Implements a false discovery rate approach based on single spectral permutation to improve identification accuracy.
• Ranking Methods: Provides efficient ranking methods for accurate compound detection from spectral matches.
• Instrument-independent MS2 Library Use: Leverages existing MS2 libraries in an instrument-independent manner and supports identification without extensive in-house acquisition of standards.

Scientific Applications:

• Untargeted and Targeted Analysis: Enables both shotgun (untargeted) and targeted metabolomics and lipidomics workflows.
• Flux Analysis: Supports flux analysis to derive insights into metabolic pathways and dynamics.

Methodology:

MS2 spectral matching against expandable MS2 (MS/2) libraries, single-spectral-permutation-based false discovery rate estimation, and candidate ranking for compound identification.