Reference table of theoretical m/z differences — mz_diff

Combines commonMZ's adducts_fragments and repeating_units_pos/repeating_units_neg tables into one tibble tagged by category and ionisation mode, for comparing a difference you measured between two peaks in the same spectrum against every known adduct/fragment/repeating-unit mass difference at once. See mz_diff_lookup to filter it to a specific observed difference.

Usage

mz_diff_table(mode = c("both", "pos", "neg"))

Arguments

mode: which repeating-unit table(s) to include: "both" (default), "pos" or "neg". adducts_fragments has no polarity split and is always included.

Value

A tibble with columns mz_diff, category ("adduct/fragment" or "repeating unit"), mode ("both", "pos" or "neg"), origin and reference.

Details

Isotope spacings are deliberately not included here – they depend on which formula produced the peaks, so they belong to isotope_fine_pattern instead of this formula-agnostic table.

Author

Jan Stanstrup, stanstrup@gmail.com

Examples

mz_diff_table("pos")
#> # A tibble: 116 × 5
#>    mz_diff category        mode  origin                                reference
#>      <dbl> <chr>           <chr> <chr>                                 <chr>    
#>  1   0.984 adduct/fragment both  OH <-> NH2, e.g. de-amidiation, CHNO… F        
#>  2   1.98  adduct/fragment both  K+ <-> Cl-+2H2+, salt adduct          AA       
#>  3   2.00  adduct/fragment both  F <-> OH, halogen exchange with hydr… F        
#>  4   2.02  adduct/fragment both  ± 2H, opening or forming of double b… F        
#>  5   4.96  adduct/fragment both  Na+<-> NH4+, salt adduct              F        
#>  6   7.00  adduct/fragment both  F <-> CN, halogen exchange with cyan… F        
#>  7   8.97  adduct/fragment both  Cl <-> CN, halogen exchange with cya… F        
#>  8  14.0   adduct/fragment both  O <-> 2H, e.g. Oxidation follwed by … F        
#>  9  14.0   adduct/fragment both  Cl-+2H2+ <-> Na+, salt adduct         AA       
#> 10  14.0   adduct/fragment both  ± CH2, alkane chains, waxes, fatty a… F        
#> # ℹ 106 more rows