xsAnnotate-class           package:CAMERA           R Documentation

_C_l_a_s_s _x_s_A_n_n_o_t_a_t_e, _a _c_l_a_s_s _f_o_r _a_n_n_o_t_a_t_e _p_e_a_k _d_a_t_a

_D_e_s_c_r_i_p_t_i_o_n:

     This class transforms a set of peaks from multiple LC/MS or GC/MS
     samples into a matrix of preprocessed data. It groups the peaks
     and does nonlinear retention time correction without internal
     standards. It fills in missing peak values from raw data. Lastly,
     it generates extracted ion chromatograms for ions of interest.

_O_b_j_e_c_t_s _f_r_o_m _t_h_e _C_l_a_s_s:

     Objects can be created with the 'xsAnnotate' constructor which
     gathers peaks from a set NetCDF files. Objects can also be created
     by calls of the form 'new("xsAnnotate", ...)'.

_S_l_o_t_s:


     '_p_e_a_k_s': matrix containing peak data

     '_p_s_p_e_c_t_r_a': list containing peak data

     '_i_s_o_t_o_p_e_s': matrix containing peak data

     '_d_e_r_i_v_a_t_i_v_e_I_o_n_s': matrix containing peak data

     '_f_o_r_m_u_l_a': matrix containing peak data

     '_s_a_m_p_l_e': the number of the used xcmsSet sample


_M_e_t_h_o_d_s:


     _g_r_o_u_p_F_W_H_M 'signature(object = "xsAnnotate")': group the peak data
          after the FWHM of the retention time

     _g_r_o_u_p_C_o_r_r 'signature(object = "xsAnnotate")': group the peak data
          after the Correlation of the EIC

     _f_i_n_d_I_s_o_t_o_p_e_s 'signature(object = "xsAnnotate")': search for
          possible isotopes in the spectra

     _f_i_n_d_A_d_d_u_c_t_s 'signature(object = "xsAnnotate")': search for
          possible adducts in the spectra


_N_o_t_e:

     No notes yet.

_A_u_t_h_o_r(_s):

     Carsten Kuhl, ckuhl@ipb-halle.de

_S_e_e _A_l_s_o:

     'xsAnnotate'

