FormExtract by MetaLabs
FormExtract is a desktop application designed to calculate theoretical isotope patterns for large sets of molecular formulas. It allows researchers to quickly evaluate isotopic distributions and compare them to experimental mass spectrometry (MS) data, making it ideal for isotope labeling and elemental composition analysis.
Key Features
- Batch Isotope Pattern Calculation: Import a CSV file containing molecular formulas and automatically calculate isotope patterns for all entries.
- Elemental Breakdown: An output of the number of specific elements within the molecular formulas (C, H, N, O, etc.).
- High-Precision Isotopic Modeling: Uses exact atomic masses and natural isotope abundances to generate accurate theoretical spectra for the first three isotopomers.
- Flexible Output Options: Out is within the GUI as a copyable semi-colon delimited list.
Applications
FormExtract is useful for metabolomics, environmental chemistry, and stable isotope labeling studies where understanding isotope distributions is essential. By generating theoretical isotope profiles for many compounds at once, researchers can match observed signals to specific molecular formulas with high confidence.
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 FormExtract for Windows:
Download FormExtract v1.02Downloads: Loading...
SHA‑256 Checksum
74FEEEC036D0A9F8072C78B323F5EB008B67468EB4FDECE46B911BEFAE15C55C
How to verify this checksum:
Windows:
Run the following line in Microsoft PowerShell, with the full directory path.
Get-FileHash .\FormExtract-v1.02.zip -Algorithm SHA256
Compare the result with the checksum above.