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'

