Consistent Labeled Isotopes

In addition to the naturally occurring isotopes, the IDSL.UFA and IDSL.SUFA workflows are also designed to deconvolute molecular formulas and calculate isotopic profiles for the following labeled isotopes. The IDSL.UFA and IDSL.SUFA workflows assume an abundance of 1 for these labeled isotopes when calculating the isotopic profiles. This means that the contribution of the labeled atoms is limited to the mass of the isotopologues, and they do not affect the overall abundance of the molecular species.

Labeled Isotope	Mass
[12]C	12.000000000000
[13]C	13.003354835336
[2]H	2.014101777844
D	2.014101777844
[35]Cl	34.96885269
[37]Cl	36.96590258
[15]N	15.000108898266
[16]O	15.994914619257
[17]O	16.999131755953
[18]O	17.999159612136
[32]S	31.9720711744
[33]S	32.9714589099
[34]S	33.96786701
[36]S	35.96708070

For instance, try [13]C2C10[37]Cl4Cl2O6 using IDSL.SUFA:

Isotopic_Profile <- IDSL.SUFA::isotopic_profile_molecular_formula_feeder(molecular_formula = "[13]C2C10[37]Cl4Cl2O6",
									 IonPathway = "[M]-")