findIsotopes-methods         package:CAMERA         R Documentation

_D_e_c_o_n_v_o_l_u_t_e/_A_n_n_o_t_a_t_e _L_C/_E_S_I-_M_S _d_a_t_a

_D_e_s_c_r_i_p_t_i_o_n:

     Annotate isotope peaks for a xsAnnotate object. Returns a
     xsAnnotate object with annotated isotopes.

_A_r_g_u_m_e_n_t_s:

  object: the 'xsAnnotate' object

maxcharge: max. number of the isotope charge

  maxiso: max. number of the isotope peaks

     ppm: ppm error for the search

   mzabs: allowed variance for the search

_D_e_t_a_i_l_s:

     Isotope peaks are annotated for a xsAnnotate object according to
     given rules (maxcharge, maxiso). The algorithm benefits from a
     earlier grouping of the data, with groupFWHM and groupCorr.
     Generates a list of all possible isotopes, which is stored in
     object@isotopes.

_M_e_t_h_o_d_s:


     _o_b_j_e_c_t = "_x_s_A_n_n_o_t_a_t_e" 
          'findIsotopes(object,maxcharge=3,maxiso=3,ppm=5,mzabs=0.01)'


_A_u_t_h_o_r(_s):

     Carsten Kuhl <ckuhl@ipb-halle.de>

_E_x_a_m_p_l_e_s:

      library(CAMERA)
      file <- system.file('mzdata/MM14.mzdata', package = "CAMERA")
      xs   <- xcmsSet(file, method="centWave", ppm=30, peakwidth=c(5,10))
      an   <- xsAnnotate(xs)
      an   <- groupFWHM(an)
      an   <- findIsotopes(an)

