Chemputer: isotope pattern calculator

Enter a formula :

Notes

• Enter a formula. As examples WCl{P(OMe)3}(CO)2Cp, C4H8Br2, [Mo(CO)6], Ph3SnCl all work
• You can use C* for ¹³C, D for deuterium, and T for tritium
• The formula is case sensitive. So h2o will fail but H2O will work
• Correctly nested brackets [{()}] are OK
• A few pseudoelements including Me, Ph, Dppm, and Cp are OK
• Compound names and element names such as water or iron are not OK
• The results will show the most intense line set to 100 %, standard practice in mass spectrometry

References

The data for the isotope pattern calculations is adapted from:

• J. Meija, T.B. Coplen, M. Berglund, W.A. Brand, P. De Bièvre, M. Gröning, N.E. Holden, J. Irrgeher, R.D. Loss, T. Walczyk, and T. Prohaska, "Isotopic Compositions of the Elements 2013", Pure Appl. Chem., 2016, 88, 293-306, doi: 10.1515/pac-2015-0503.
• Commission on Isotopic Abundances and Atomic Weights, Isotopic compositions of the elements 2019, available at https://www.ciaaw.org/isotopic-abundances.htm.
• US National Institute of Standards and Technology, Atomic Weights and Isotopic Compositions, https://www.nist.gov/pml/atomic-weights-and-isotopic-compositions-relative-atomic-masses.
• WebElements periodic table of the elements