Software tools

The software utilities listed bellow have been developed to help the local scientific community with the mass spectra interpretation. The software is freely available for non commercial use.

TriglyAPCI is a tool for interpreting atmospheric pressure chemical ionization (APCI) mass spectra of triacylglycerols. It uses diacylglycerol fragments and molecular adducts for determining the structure. TriglyAPCI can process spectra of pure compounds as well as mixtures and also incomplete spectra lacking one of the diagnostic ions. If automatic data import is performed, ion intensities of the fragments can be used to estimate triacylglycerol regiochemistry. More info & TriglyAPCI request.

Electrospray Ion Calculator (EIC) gives m/z for the ions commonly observed in atmospheric pressure ionization mass spectra. Either chemical formula or molecular weight of the compound of interest is entered. Adduct ions with various common cations (H⁺, Na⁺, K⁺, NH₄⁺) are calculated together with multiply charged species or multimers (dimers, trimers) . EIC also calculates ions having acidic hydrogens replaced by sodium (e.g. carboxyl-containing compounds). Results are shown for positive or negative ions. More information & download.

Peptide Mass Calculator (PMC) calculates exact or average mass of a peptide from its single-letter sequence. The mass is calculated for uncharged molecule, protonated molecule, or sodium adduct. If selected, the end group modifications (N-acetyl or C-amide) are considered. More information & download.

HydroCarbLi helps to interpret MALDI mass spectra of hydrocarbon mixtures ionized with lithium. The software calculates possible composition from an ion exact mass. Results are scored based on relative error. The software considers either ⁶Li or ⁷Li adducts. More info & download.

We value your thoughts and suggestions concerning our programs. Please feel free to contact us.

Note! The software is provided "as is" without warranty of any kind. The entire risk arising out of use or performance of the software products remains with you.