Closed bfriedrichgrube closed 6 years ago
Something is wrong with the headers in the mzxml. Could you please:
Hey thanks, I was also talking to some more people and got the same hint to convert the files again. I will try this. If it is not working then. I will send you an example file.
Describe the problem
I'm submitting a:
My MSFragger use case:
It seems like MSFraggerGUI does not parse my mzXML files.
System info
System info: System OS: Windows 10, Architecture: AMD64 Java Info: 1.8.0_172, Java HotSpot(TM) 64-Bit Server VM, Oracle Corporation
Version info: MSFragger-GUI version 6.0 MSFragger version 20171106 Philosopher version 20180530 (build 201805301641)
Describe your experiment
Genral proteomics experiment description
Human ovarian cancer tissue, non-enriched
...
Input data files
DDA files mzXML format, converted with ProteoWizard, measured on TTOF 5600+
Sequence database
human fasta from uniprot: ex_sp_9606.fasta about 40MB
Attach fragger.params file
As I did a trial run, I used standard parameter for closed search.
num_threads = 4 # 0=poll CPU to set num threads; else specify num threads directly (max 64) precursor_mass_tolerance = 500.00 precursor_mass_lower = -500 # Overrides the lower bound of the window set by precursor_mass_tolerance precursor_mass_upper = 500 # Overrides the upper bound of the window set by precursor_mass_tolerance precursor_mass_units = 0 # 0=Daltons, 1=ppm precursor_true_tolerance = 20 precursor_true_units = 1 # 0=Daltons, 1=ppm fragment_mass_tolerance = 20 fragment_mass_units = 1 # 0=Daltons, 1=ppm isotope_error = 0 # 0=off, -1/0/1/2/3 (standard C13 error) mass_offsets = 0 # allow for additional precursor mass window shifts. Multiplexed with isotope_error. mass_offsets = 0/79.966 can be used as a restricted ‘open’ search that looks for unmodified and phosphorylated peptides (on any residue) search_enzyme_name = Trypsin search_enzyme_cutafter = KR search_enzyme_butnotafter = P num_enzyme_termini = 2 # 2 for enzymatic, 1 for semi-enzymatic, 0 for nonspecific digestion allowed_missed_cleavage = 1 # maximum value is 5 clip_nTerm_M = 1 variable_mod_01 = 15.99490 M variable_mod_02 = 42.01060 [^
variable_mod_03 = 79.96633 STY
variable_mod_04 = -17.02650 nQnC
variable_mod_05 = -18.01060 nE
allow_multiple_variable_mods_on_residue = 1 # static mods are not considered max_variable_mods_per_mod = 3 # maximum of 5 max_variable_mods_combinations = 5000 # maximum of 65534, limits number of modified peptides generated from sequence output_file_extension = pepXML output_format = pepXML output_report_topN = 1 output_max_expect = 50.0 precursor_charge = 0 0 # precursor charge range to analyze; does not override any existing charge; 0 as 1st entry ignores parameter override_charge = 0 # 0=no, 1=yes to override existing precursor charge states with precursor_charge parameter digest_min_length = 7 digest_max_length = 50 digest_mass_range = 500.0 5000.0 # MH+ peptide mass range to analyze max_fragment_charge = 2 # set maximum fragment charge state to analyze (allowed max 5) track_zero_topN = 0 # in addition to topN results, keep track of top results in zero bin zero_bin_accept_expect = 0 # boost top zero bin entry to top if it has expect under 0.01 - set to 0 to disable zero_bin_mult_expect = 1 # disabled if above passes - multiply expect of zero bin for ordering purposes (does not affect reported expect) add_topN_complementary = 0 minimum_peaks = 15 # required minimum number of peaks in spectrum to search (default 10) use_topN_peaks = 100 min_fragments_modelling = 3 min_matched_fragments = 6 minimum_ratio = 0.01 # filter peaks below this fraction of strongest peak clear_mz_range = 0.0 0.0 # for iTRAQ/TMT type data; will clear out all peaks in the specified m/z range add_Cterm_peptide = 0.000000 add_Nterm_peptide = 0.000000 add_Cterm_protein = 0.000000 add_Nterm_protein = 0.000000 add_G_glycine = 0.000000 add_A_alanine = 0.000000 add_S_serine = 0.000000 add_P_proline = 0.000000 add_V_valine = 0.000000 add_T_threonine = 0.000000 add_C_cysteine = 57.021464 add_L_leucine = 0.000000 add_I_isoleucine = 0.000000 add_N_asparagine = 0.000000 add_D_aspartic_acid = 0.000000 add_Q_glutamine = 0.000000 add_K_lysine = 0.000000 add_E_glutamic_acid = 0.000000 add_M_methionine = 0.000000 add_H_histidine = 0.000000 add_F_phenylalanine = 0.000000 add_R_arginine = 0.000000 add_Y_tyrosine = 0.000000 add_W_tryptophan = 0.000000 add_B_user_amino_acid = 0.000000 add_J_user_amino_acid = 0.000000 add_O_user_amino_acid = 0.000000 add_U_user_amino_acid = 0.000000 add_X_user_amino_acid = 0.000000 add_Z_user_amino_acid = 0.000000 database_name = X:\ex_sp_9606.fasta
Run log output