initializeCHNOPS           package:Rdisop           R Documentation

_I_n_i_t_i_a_l_i_z_e (_a _s_u_b_s_e_t _o_f) _e_l_e_m_e_n_t_s _o_f _t_h_e _p_e_r_i_o_d_i_c _s_y_s_t_e_m _o_f
_e_l_e_m_e_n_t_s (_P_S_E)

_D_e_s_c_r_i_p_t_i_o_n:

     Initialize the information about name, mass and isotopes. To
     reduce the number of decomposition hypotheses, subsets of elements
     can be created.

_U_s_a_g_e:

     initializeCHNOPS()       
     initializeCHNOPSMgKCaFe()
     initializePSE()       
     initializeElements(names)     

_A_r_g_u_m_e_n_t_s:

   names: vector of element names within PSE

_D_e_t_a_i_l_s:

     These functions return full, pre-defined or user-defined (sub-)
     lists of elements.

_V_a_l_u_e:

     A list with the elements 

 formula: repeated sum formula 

    mass: exact mass of molecule 

isotopes: a list of isotopes  

     The initializeCharges() is special, since it allows to parse
     charges such as 'getMolecule("H3O+",
     elements=c(initializeCHNOPS(),initializeCharges()))'

_A_u_t_h_o_r(_s):

     Steffen Neumann <sneumann@IPB-Halle.DE>

_R_e_f_e_r_e_n_c_e_s:

     For a description of the underlying IMS see: WABI Paper

     Isotope patterns obtained through wikipedia.org

_S_e_e _A_l_s_o:

     'getMolecule'

_E_x_a_m_p_l_e_s:

     # For Ethanol:
     elements <- initializeCHNOPS()

