adducts_df: Adduct list
In shutinet/metabSeek: Search in several databases metabolites masses or spectras

Description Usage Format Details Note Source References See Also

List of common adducts observed for ESI-MS measurements in soft positive and negative ionization modes.

1	data(adducts_df)

A data frame with 47 observations on the following 6 variables.

Name: Adduct name
calc: Equation for calculating adduct m/z from uncharged non-adduct molecular mass M (m/z = M/z + X)
Charge: z
Mult: 1/z
Mass: X
Ion_mode: Ionization mode (positive or negative)
Formula_add: Adduct chemical formula to be added
Formula_ded: Adduct chemical formula to be subtracted
Multi: Factor to multiply chemical formula with

The correct way to calculate the isotopic pattern of a specific adduct is the following. First, multiply the chemical formula of the molecule by the times it appears in the final adduct; multiform. Second, add the chemical formula of any adduct to that of the molecule; mergeform. Third, subtract the chemical formula of any deduct from that of the molecule; check_ded & subform. Finally, calculate the isotopic fine structure using the correct charge argument in isopattern.

Chemical formulas must conform to what is described in check_chemform.

http://fiehnlab.ucdavis.edu/staff/kind/Metabolomics/MS-Adduct-Calculator/

Loos, M., Gerber, C., Corona, F., Hollender, J., Singer, H. (2015). Accelerated isotope fine structure calculation using pruned transition trees, Analytical Chemistry 87(11), 5738-5744. Huang N., Siegel M.M., Kruppa G.H., Laukien F.H., J. Am. Soc. Mass. Spectrom. 1999, 10. Automation of a Fourier transform ion cyclotron resonance mass spectrometer for acquisition, analysis, and e-mailing of high-resolution exact-mass electrospray ionization mass spectral data

multiform mergeform check_ded subform

shutinet/metabSeek documentation built on Sept. 5, 2020, 12:57 a.m.