DynaStI

DynaStI predicts retention times for reversed-phase liquid chromatography–mass spectrometry (LC-MS) features to enable annotation and separation of closely related steroidomics analytes.

Key Features:

• Dynamic Retention Time Prediction: Uses the linear solvent strength (LSS) model for reversed-phase LC to compute retention times of metabolites for LC-MS feature annotation.
• Adaptability and Calibration: Automatically calibrates predictions to account for deviations in input LC parameters and experimental conditions.
• Comprehensive Database Integration: Stores retention times plus identification and structural metadata including IUPAC name, CAS number, SMILES, metabolic pathways, and links to external metabolomic and lipidomic databases.
• Efficient Annotation Workflow: Generates retention times dynamically so libraries do not need to be characterized for every fine-tuned LC configuration.

Scientific Applications:

• Steroidomics separation and identification: Improves separation and identification of steroid isomers and structurally similar analytes in steroidomics studies.
• LC-MS feature annotation: Enables annotation of complex LC-MS datasets by providing predicted retention times for feature matching.
• Pathway and structural interpretation: Facilitates integration with metabolomic and lipidomic databases to support assignment of metabolic pathways and compound structures.

Methodology:

Computationally applies the linear solvent strength (LSS) model for reversed-phase LC to predict retention times from LC setup characteristics and performs automatic calibration of predictions to experimental deviations.