decomposeIsotopes           package:Rdisop           R Documentation

_M_a_s_s _D_e_c_o_m_p_o_s_i_t_i_o_n _o_f _I_s_o_t_o_p_e _P_a_t_t_e_r_n_s

_D_e_s_c_r_i_p_t_i_o_n:

     Calculate the elementary compositions from an exact Mass or
     Isotope Pattern, obtained e.g. by FTICR or TOF mass spectrometers

_U_s_a_g_e:

     decomposeMass(mass, ppm=2.0, mzabs=0.0001, elements=NULL, filter=NULL, z=0)
     decomposeIsotopes(masses, intensities, ppm=2.0, mzabs=0.0001, elements=NULL, filter=NULL,  z=0)
     isotopeScore(molecule, masses, intensities, elements = NULL, filter = NULL, z = 0)

_A_r_g_u_m_e_n_t_s:

    mass: A single exact mass (or m/z value)

  masses: A vector of masses (or m/z values) of an isotope cluster

intensities: Abolute or relative intensities of the 'masses' peaks

     ppm: allowed deviation of hypotheses from given mass

   mzabs: absolute deviation in dalton (mzabs and ppm will be added)

       z: charge z of m/z peaks for calculation of real mass. 0 is for
          auto-detection

elements: list of allowed chemical elements, defaults to CHNOPS

  filter: NYI, will be a selection of DU, DBE and Nitrogen rules

molecule: a molecule as obtained from getMolecule() or decomposeMass /
          decomposeIsotopes

_D_e_t_a_i_l_s:

     Sum formulas are calculated which explain the given mass or
     isotope pattern.

_V_a_l_u_e:

     A list of molecules, which contain the sub-lists 

 formula: potential formulae 

    mass: exact mass of hypothesis 

   score: calculated score 

isotopes: a list of isotopes  

_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

_S_e_e _A_l_s_o:

     'decomposeMass'

_E_x_a_m_p_l_e_s:

     # For Glutamate: 
     decomposeIsotopes(c(147.0529,148.0563), c(100.0,5.561173))

