Using this form you can calculate the mass spectrum isotopepattern for a compound or complex. Simply type the formula in the box below, enter the charge on the parent ion (usually 1)then press return.
Good looking RPN calculator, but it comes up with inaccurate numbers some times (for example, 18.7-11.9-6.2=0.99999 instead of 0.6). Emails to developer bounce, so it may be abandonware at this point. The ISOTOPIC PATTERN CALCULATOR is a small linux tool for mass spectrometry. If you know the molecular formula, you just go to one of following web calculators and you can easily get an answer: Mass Spectrum isotope pattern calculator (general, simulation) Sheffield ChemPuter (general, simulation) Isotope Distribution Calculator and Mass Spec Plotter mass spectrometry calculators (oligonucleotides plus all).
Notes on entering formulae:
Isotope Pattern Calculator For Mac Shortcut
- You must enter valid, case sensitive, chemical symbols for theelements: eg KMnO4 not kmno4
- Do not include punctuation such as '.', ',', '=' etc in the formula.
- You may include pre-defined ligands (Me, Et, Pr, Bu, Ph, Cpetc) in the formula, so for Sn(CH3)4 you canenter SnMe4, Sn(Me)4, Sn(CH3)4, SnC4H12 etc.
Toggle ligand abbreviations - You may include any number of matched brackets, for exampleCp2TiF2, [Cp2TiF2], [(Cp)2TiF2] and (C5H5)2Ti(F)2 all refer to thesame compound.
Using this form you can calculate the mass spectrum isotopepattern for a compound or complex. Simply type the formula in the box below, enter the charge on the parent ion (usually 1)then press return.
Isotope Pattern Calculator
Notes on entering formulae:
- You must enter valid, case sensitive, chemical symbols for theelements: eg KMnO4 not kmno4
- Do not include punctuation such as '.', ',', '=' etc in the formula.
- You may include pre-defined ligands (Me, Et, Pr, Bu, Ph, Cpetc) in the formula, so for Sn(CH3)4 you canenter SnMe4, Sn(Me)4, Sn(CH3)4, SnC4H12 etc.
Toggle ligand abbreviations[Requires Javascript] - You may include any number of matched brackets, for exampleCp2TiF2, [Cp2TiF2], [(Cp)2TiF2] and (C5H5)2Ti(F)2 all refer to thesame compound.
Isotope Pattern Generator