PatExtract by MetaLabs
PatExtract is a computational tool designed to calculate theoretical isotopic patterns for a list of molecular formulas. By processing molecular formulas provided in a CSV file, PatExtract generates accurate isotope distributions that can be used for compound annotation and interpretation of mass spectrometric data.
Key Features
- Molecular Formula Input: Accepts a CSV file containing molecular formulas, enabling batch processing of large compound lists.
- Isotopic Pattern Calculation: Computes theoretical isotope distributions based on elemental composition, including relative abundances and mass shifts.
- High-Resolution Compatibility: Designed to support high-resolution mass spectrometry workflows by providing precise isotopic patterns suitable for LC–HRMS data interpretation.
Applications
PatExtract is useful in metabolomics, environmental chemistry, and other mass spectrometry–based studies where accurate isotopic patterns are essential. By generating theoretical isotope distributions from known molecular formulas, the software aids in compound verification, annotation, and comparison with experimental mass spectra.
Publication
Published in Analytical Chemistry:
Dynamic cluster analysis to identify and characterize A + 2 element-containing compounds in high-resolution LC-MS data
Authors: Aaron John Christian Andersen, Per Juel Hansen, Kevin Jørgensen, Kristian Fog Nielsen
Download
Click below to download the latest version of PatExtract for Windows:
Download PatExtract v1.01Downloads: Loading...
SHA‑256 Checksum
7CEB562D340542E0C0358BBA25827196EE3F985509F90628A01C718194791870
How to verify this checksum:
Windows:
Run the following line in Microsoft PowerShell, with the full directory path.
Get-FileHash .\PatExtract-v1.01.zip -Algorithm SHA256
Compare the result with the checksum above.