######################### # Spectral peak lists # ######################### save_spectral_peaks_1D_1H_set01 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_1D_1H_set01 _Spectral_peak_list.Entry_ID bmse001343 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_TMS _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '1D 1H' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $chem_shift_set01 _Spectral_peak_list.Details 'F1: 1H' _Spectral_peak_list.Text_data_format . _Spectral_peak_list.Text_data . loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 'Full H' . . 16.03 ppm . . . . . . bmse001343 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 3 $software_topspin . . bmse001343 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Peak_ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 . . . bmse001343 1 2 . . . bmse001343 1 3 . . . bmse001343 1 4 . . . bmse001343 1 5 . . . bmse001343 1 6 . . . bmse001343 1 7 . . . bmse001343 1 8 . . . bmse001343 1 9 . . . bmse001343 1 10 . . . bmse001343 1 11 . . . bmse001343 1 12 . . . bmse001343 1 13 . . . bmse001343 1 14 . . . bmse001343 1 15 . . . bmse001343 1 16 . . . bmse001343 1 17 . . . bmse001343 1 18 . . . bmse001343 1 19 . . . bmse001343 1 20 . . . bmse001343 1 21 . . . bmse001343 1 22 . . . bmse001343 1 23 . . . bmse001343 1 24 . . . bmse001343 1 25 . . . bmse001343 1 26 . . . bmse001343 1 27 . . . bmse001343 1 28 . . . bmse001343 1 29 . . . bmse001343 1 30 . . . bmse001343 1 31 . . . bmse001343 1 32 . . . bmse001343 1 33 . . . bmse001343 1 34 . . . bmse001343 1 35 . . . bmse001343 1 36 . . . bmse001343 1 37 . . . bmse001343 1 38 . . . bmse001343 1 39 . . . bmse001343 1 40 . . . bmse001343 1 41 . . . bmse001343 1 42 . . . bmse001343 1 43 . . . bmse001343 1 44 . . . bmse001343 1 45 . . . bmse001343 1 46 . . . bmse001343 1 47 . . . bmse001343 1 48 . . . bmse001343 1 49 . . . bmse001343 1 50 . . . bmse001343 1 51 . . . bmse001343 1 52 . . . bmse001343 1 53 . . . bmse001343 1 54 . . . bmse001343 1 55 . . . bmse001343 1 56 . . . bmse001343 1 57 . . . bmse001343 1 58 . . . bmse001343 1 59 . . . bmse001343 1 60 . . . bmse001343 1 61 . . . bmse001343 1 62 . . . bmse001343 1 63 . . . bmse001343 1 64 . . . bmse001343 1 65 . . . bmse001343 1 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Peak_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 . 0.1742026 . 'relative height' bmse001343 1 2 . 0.2760334 . 'relative height' bmse001343 1 3 . 0.2598453 . 'relative height' bmse001343 1 4 . 0.4192731 . 'relative height' bmse001343 1 5 . 0.4883075 . 'relative height' bmse001343 1 6 . 0.1421187 . 'relative height' bmse001343 1 7 . 0.1599246 . 'relative height' bmse001343 1 8 . 0.30086 . 'relative height' bmse001343 1 9 . 0.1640614 . 'relative height' bmse001343 1 10 . 0.252539 . 'relative height' bmse001343 1 11 . 0.4028109 . 'relative height' bmse001343 1 12 . 0.2313675 . 'relative height' bmse001343 1 13 . 0.6214586 . 'relative height' bmse001343 1 14 . 0.6360225 . 'relative height' bmse001343 1 15 . 0.1892312 . 'relative height' bmse001343 1 16 . 0.2105235 . 'relative height' bmse001343 1 17 . 0.4205591 . 'relative height' bmse001343 1 18 . 0.4238938 . 'relative height' bmse001343 1 19 . 0.2642615 . 'relative height' bmse001343 1 20 . 0.2927373 . 'relative height' bmse001343 1 21 . 0.1588837 . 'relative height' bmse001343 1 22 . 0.3872782 . 'relative height' bmse001343 1 23 . 0.8212527 . 'relative height' bmse001343 1 24 . 0.7759987 . 'relative height' bmse001343 1 25 . 0.4954363 . 'relative height' bmse001343 1 26 . 0.5377475 . 'relative height' bmse001343 1 27 . 0.327095 . 'relative height' bmse001343 1 28 . 0.06344231 . 'relative height' bmse001343 1 29 . 0.06340506 . 'relative height' bmse001343 1 30 . 0.3856086 . 'relative height' bmse001343 1 31 . 0.5017338 . 'relative height' bmse001343 1 32 . 0.7790531 . 'relative height' bmse001343 1 33 . 0.6343718 . 'relative height' bmse001343 1 34 . 0.2878768 . 'relative height' bmse001343 1 35 . 0.2824333 . 'relative height' bmse001343 1 36 . 0.441634 . 'relative height' bmse001343 1 37 . 0.2892692 . 'relative height' bmse001343 1 38 . 0.2916213 . 'relative height' bmse001343 1 39 . 0.1727224 . 'relative height' bmse001343 1 40 . 0.01914143 . 'relative height' bmse001343 1 41 . 0.02125223 . 'relative height' bmse001343 1 42 . 0.4665724 . 'relative height' bmse001343 1 43 . 0.5414332 . 'relative height' bmse001343 1 44 . 0.5131694 . 'relative height' bmse001343 1 45 . 0.6618343 . 'relative height' bmse001343 1 46 . 0.5212427 . 'relative height' bmse001343 1 47 . 0.4339718 . 'relative height' bmse001343 1 48 . 0.3923052 . 'relative height' bmse001343 1 49 . 0.418826 . 'relative height' bmse001343 1 50 . 0.3769949 . 'relative height' bmse001343 1 51 . 0.3420747 . 'relative height' bmse001343 1 52 . 0.2381263 . 'relative height' bmse001343 1 53 . 0.2492687 . 'relative height' bmse001343 1 54 . 0.306739 . 'relative height' bmse001343 1 55 . 0.3284825 . 'relative height' bmse001343 1 56 . 0.2287252 . 'relative height' bmse001343 1 57 . 0.1069514 . 'relative height' bmse001343 1 58 . 0.2917761 . 'relative height' bmse001343 1 59 . 0.3003173 . 'relative height' bmse001343 1 60 . 0.3642208 . 'relative height' bmse001343 1 61 . 0.3334275 . 'relative height' bmse001343 1 62 . 0.3369421 . 'relative height' bmse001343 1 63 . 0.3565445 . 'relative height' bmse001343 1 64 . 0.3138735 . 'relative height' bmse001343 1 65 . 0.2841383 . 'relative height' bmse001343 1 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Peak_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Line_width_val _Spectral_transition_char.Line_width_val_err _Spectral_transition_char.Phase_val _Spectral_transition_char.Phase_val_err _Spectral_transition_char.Decay_rate_val _Spectral_transition_char.Decay_rate_val_err _Spectral_transition_char.Bounding_box_upper_val _Spectral_transition_char.Bounding_box_lower_val _Spectral_transition_char.Bounding_box_width_val _Spectral_transition_char.Derivation_method_ID _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 . 1 6.292012 . . . . . . . . . . . bmse001343 1 2 . 1 4.924547 . . . . . . . . . . . bmse001343 1 3 . 1 4.917284 . . . . . . . . . . . bmse001343 1 4 . 1 4.535121 . . . . . . . . . . . bmse001343 1 5 . 1 4.526434 . . . . . . . . . . . bmse001343 1 6 . 1 4.517997 . . . . . . . . . . . bmse001343 1 7 . 1 4.486754 . . . . . . . . . . . bmse001343 1 8 . 1 4.476937 . . . . . . . . . . . bmse001343 1 9 . 1 4.46684 . . . . . . . . . . . bmse001343 1 10 . 1 4.455816 . . . . . . . . . . . bmse001343 1 11 . 1 4.444642 . . . . . . . . . . . bmse001343 1 12 . 1 4.432857 . . . . . . . . . . . bmse001343 1 13 . 1 3.841595 . . . . . . . . . . . bmse001343 1 14 . 1 3.826729 . . . . . . . . . . . bmse001343 1 15 . 1 3.506183 . . . . . . . . . . . bmse001343 1 16 . 1 3.497091 . . . . . . . . . . . bmse001343 1 17 . 1 3.487445 . . . . . . . . . . . bmse001343 1 18 . 1 3.478372 . . . . . . . . . . . bmse001343 1 19 . 1 3.468714 . . . . . . . . . . . bmse001343 1 20 . 1 3.459465 . . . . . . . . . . . bmse001343 1 21 . 1 3.447214 . . . . . . . . . . . bmse001343 1 22 . 1 3.435901 . . . . . . . . . . . bmse001343 1 23 . 1 3.425819 . . . . . . . . . . . bmse001343 1 24 . 1 3.416736 . . . . . . . . . . . bmse001343 1 25 . 1 3.408048 . . . . . . . . . . . bmse001343 1 26 . 1 3.396122 . . . . . . . . . . . bmse001343 1 27 . 1 3.366385 . . . . . . . . . . . bmse001343 1 28 . 1 3.355691 . . . . . . . . . . . bmse001343 1 29 . 1 3.354912 . . . . . . . . . . . bmse001343 1 30 . 1 3.338104 . . . . . . . . . . . bmse001343 1 31 . 1 3.32543 . . . . . . . . . . . bmse001343 1 32 . 1 3.31756 . . . . . . . . . . . bmse001343 1 33 . 1 3.305177 . . . . . . . . . . . bmse001343 1 34 . 1 3.297026 . . . . . . . . . . . bmse001343 1 35 . 1 3.291049 . . . . . . . . . . . bmse001343 1 36 . 1 3.283779 . . . . . . . . . . . bmse001343 1 37 . 1 3.274617 . . . . . . . . . . . bmse001343 1 38 . 1 3.264251 . . . . . . . . . . . bmse001343 1 39 . 1 3.256426 . . . . . . . . . . . bmse001343 1 40 . 1 3.17231 . . . . . . . . . . . bmse001343 1 41 . 1 3.161808 . . . . . . . . . . . bmse001343 1 42 . 1 3.132282 . . . . . . . . . . . bmse001343 1 43 . 1 3.117247 . . . . . . . . . . . bmse001343 1 44 . 1 3.113919 . . . . . . . . . . . bmse001343 1 45 . 1 3.098714 . . . . . . . . . . . bmse001343 1 46 . 1 3.095519 . . . . . . . . . . . bmse001343 1 47 . 1 3.087348 . . . . . . . . . . . bmse001343 1 48 . 1 3.046598 . . . . . . . . . . . bmse001343 1 49 . 1 3.036202 . . . . . . . . . . . bmse001343 1 50 . 1 3.025926 . . . . . . . . . . . bmse001343 1 51 . 1 3.01558 . . . . . . . . . . . bmse001343 1 52 . 1 2.523437 . . . . . . . . . . . bmse001343 1 53 . 1 2.512284 . . . . . . . . . . . bmse001343 1 54 . 1 2.508718 . . . . . . . . . . . bmse001343 1 55 . 1 2.505124 . . . . . . . . . . . bmse001343 1 56 . 1 2.501645 . . . . . . . . . . . bmse001343 1 57 . 1 2.376615 . . . . . . . . . . . bmse001343 1 58 . 1 1.721649 . . . . . . . . . . . bmse001343 1 59 . 1 1.715926 . . . . . . . . . . . bmse001343 1 60 . 1 1.692046 . . . . . . . . . . . bmse001343 1 61 . 1 1.686552 . . . . . . . . . . . bmse001343 1 62 . 1 1.397269 . . . . . . . . . . . bmse001343 1 63 . 1 1.391951 . . . . . . . . . . . bmse001343 1 64 . 1 1.367742 . . . . . . . . . . . bmse001343 1 65 . 1 1.36258 . . . . . . . . . . . bmse001343 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peaks_1D_13C_set01 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_1D_13C_set01 _Spectral_peak_list.Entry_ID bmse001343 _Spectral_peak_list.ID 2 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_TMS _Spectral_peak_list.Experiment_ID 3 _Spectral_peak_list.Experiment_name '1D 13C' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $chem_shift_set01 _Spectral_peak_list.Details 'F1: 13C' _Spectral_peak_list.Text_data_format . _Spectral_peak_list.Text_data . loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . C 13 'Full C' . . 248.61 ppm . . . . . . bmse001343 2 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 3 $software_topspin . . bmse001343 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Peak_ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 . . . bmse001343 2 2 . . . bmse001343 2 3 . . . bmse001343 2 4 . . . bmse001343 2 5 . . . bmse001343 2 6 . . . bmse001343 2 7 . . . bmse001343 2 8 . . . bmse001343 2 9 . . . bmse001343 2 10 . . . bmse001343 2 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Peak_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 . 1.450115 . 'relative height' bmse001343 2 2 . 1.094339 . 'relative height' bmse001343 2 3 . 0.9951948 . 'relative height' bmse001343 2 4 . 1.128628 . 'relative height' bmse001343 2 5 . 0.900624 . 'relative height' bmse001343 2 6 . 0.8696076 . 'relative height' bmse001343 2 7 . 0.9896819 . 'relative height' bmse001343 2 8 . 1.061491 . 'relative height' bmse001343 2 9 . 1.049708 . 'relative height' bmse001343 2 10 . 0.7263871 . 'relative height' bmse001343 2 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Peak_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Line_width_val _Spectral_transition_char.Line_width_val_err _Spectral_transition_char.Phase_val _Spectral_transition_char.Phase_val_err _Spectral_transition_char.Decay_rate_val _Spectral_transition_char.Decay_rate_val_err _Spectral_transition_char.Bounding_box_upper_val _Spectral_transition_char.Bounding_box_lower_val _Spectral_transition_char.Bounding_box_width_val _Spectral_transition_char.Derivation_method_ID _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 . 1 75.318321 . . . . . . . . . . . bmse001343 2 2 . 1 73.407097 . . . . . . . . . . . bmse001343 2 3 . 1 73.267776 . . . . . . . . . . . bmse001343 2 4 . 1 72.39608 . . . . . . . . . . . bmse001343 2 5 . 1 65.206566 . . . . . . . . . . . bmse001343 2 6 . 1 61.481197 . . . . . . . . . . . bmse001343 2 7 . 1 58.033569 . . . . . . . . . . . bmse001343 2 8 . 1 57.468605 . . . . . . . . . . . bmse001343 2 9 . 1 55.07349 . . . . . . . . . . . bmse001343 2 10 . 1 30.899961 . . . . . . . . . . . bmse001343 2 stop_ loop_ _Assigned_spectral_transition.Spectral_transition_ID _Assigned_spectral_transition.Spectral_dim_ID _Assigned_spectral_transition.Contribution_fractional_val _Assigned_spectral_transition.Peak_ID _Assigned_spectral_transition.Set_ID _Assigned_spectral_transition.Magnetization_linkage_ID _Assigned_spectral_transition.Assembly_atom_ID _Assigned_spectral_transition.Val _Assigned_spectral_transition.Assigned_chem_shift_list_ID _Assigned_spectral_transition.Atom_chem_shift_ID _Assigned_spectral_transition.Entity_assembly_ID _Assigned_spectral_transition.Entity_ID _Assigned_spectral_transition.Comp_index_ID _Assigned_spectral_transition.Comp_ID _Assigned_spectral_transition.Atom_ID _Assigned_spectral_transition.Figure_of_merit _Assigned_spectral_transition.Resonance_ID _Assigned_spectral_transition.Details _Assigned_spectral_transition.Entry_ID _Assigned_spectral_transition.Spectral_peak_list_ID 1 1 . . . . 10 75.318321 1 . 1 1 1 BMET001343 C10 . . . bmse001343 2 2 1 . . . . 9 73.407097 1 . 1 1 1 BMET001343 C9 . . . bmse001343 2 3 1 . . . . 8 73.267776 1 . 1 1 1 BMET001343 C8 . . . bmse001343 2 4 1 . . . . 7 72.39608 1 . 1 1 1 BMET001343 C7 . . . bmse001343 2 5 1 . . . . 4 65.206566 1 . 1 1 1 BMET001343 C4 . . . bmse001343 2 6 1 . . . . 2 61.481197 1 . 1 1 1 BMET001343 C2 . . . bmse001343 2 7 1 . . . . 3 58.033569 1 . 1 1 1 BMET001343 C3 . . . bmse001343 2 8 1 . . . . 5 57.468605 1 . 1 1 1 BMET001343 C5 . . . bmse001343 2 9 1 . . . . 6 55.07349 1 . 1 1 1 BMET001343 C6 . . . bmse001343 2 10 1 . . . . 1 30.899961 1 . 1 1 1 BMET001343 C1 . . . bmse001343 2 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peaks_1D_DEPT90_set01 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_1D_DEPT90_set01 _Spectral_peak_list.Entry_ID bmse001343 _Spectral_peak_list.ID 3 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_TMS _Spectral_peak_list.Experiment_ID 4 _Spectral_peak_list.Experiment_name '1D DEPT90' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $chem_shift_set01 _Spectral_peak_list.Details 'F1: 13C' _Spectral_peak_list.Text_data_format . _Spectral_peak_list.Text_data . loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . C 13 'Full C' . . 236.77 ppm . . . . . . bmse001343 3 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 3 $software_topspin . . bmse001343 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Peak_ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 . . . bmse001343 3 2 . . . bmse001343 3 3 . . . bmse001343 3 4 . . . bmse001343 3 5 . . . bmse001343 3 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Peak_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 . 15.0 . 'relative height' bmse001343 3 2 . 13.80114 . 'relative height' bmse001343 3 3 . 14.86256 . 'relative height' bmse001343 3 4 . 13.47413 . 'relative height' bmse001343 3 5 . 14.384 . 'relative height' bmse001343 3 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Peak_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Line_width_val _Spectral_transition_char.Line_width_val_err _Spectral_transition_char.Phase_val _Spectral_transition_char.Phase_val_err _Spectral_transition_char.Decay_rate_val _Spectral_transition_char.Decay_rate_val_err _Spectral_transition_char.Bounding_box_upper_val _Spectral_transition_char.Bounding_box_lower_val _Spectral_transition_char.Bounding_box_width_val _Spectral_transition_char.Derivation_method_ID _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 . 1 73.403954 . . . . . . . . . . . bmse001343 3 2 . 1 73.264267 . . . . . . . . . . . bmse001343 3 3 . 1 72.392357 . . . . . . . . . . . bmse001343 3 4 . 1 57.46537 . . . . . . . . . . . bmse001343 3 5 . 1 55.070099 . . . . . . . . . . . bmse001343 3 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peaks_1D_DEPT135_set01 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_1D_DEPT135_set01 _Spectral_peak_list.Entry_ID bmse001343 _Spectral_peak_list.ID 4 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_TMS _Spectral_peak_list.Experiment_ID 5 _Spectral_peak_list.Experiment_name '1D DEPT135' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $chem_shift_set01 _Spectral_peak_list.Details 'F1: 13C' _Spectral_peak_list.Text_data_format . _Spectral_peak_list.Text_data . loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . C 13 'Full C' . . 236.77 ppm . . . . . . bmse001343 4 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 3 $software_topspin . . bmse001343 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Peak_ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 . . . bmse001343 4 2 . . . bmse001343 4 3 . . . bmse001343 4 4 . . . bmse001343 4 5 . . . bmse001343 4 6 . . . bmse001343 4 7 . . . bmse001343 4 8 . . . bmse001343 4 9 . . . bmse001343 4 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Peak_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 . 10.712 . 'relative height' bmse001343 4 2 . 10.57603 . 'relative height' bmse001343 4 3 . 10.53542 . 'relative height' bmse001343 4 4 . -11.34564 . 'relative height' bmse001343 4 5 . -12.51344 . 'relative height' bmse001343 4 6 . -15.0 . 'relative height' bmse001343 4 7 . 9.811856 . 'relative height' bmse001343 4 8 . 10.85538 . 'relative height' bmse001343 4 9 . -8.079651 . 'relative height' bmse001343 4 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Peak_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Line_width_val _Spectral_transition_char.Line_width_val_err _Spectral_transition_char.Phase_val _Spectral_transition_char.Phase_val_err _Spectral_transition_char.Decay_rate_val _Spectral_transition_char.Decay_rate_val_err _Spectral_transition_char.Bounding_box_upper_val _Spectral_transition_char.Bounding_box_lower_val _Spectral_transition_char.Bounding_box_width_val _Spectral_transition_char.Derivation_method_ID _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 . 1 73.150894 . . . . . . . . . . . bmse001343 4 2 . 1 73.011604 . . . . . . . . . . . bmse001343 4 3 . 1 72.139259 . . . . . . . . . . . bmse001343 4 4 . 1 64.950676 . . . . . . . . . . . bmse001343 4 5 . 1 61.224957 . . . . . . . . . . . bmse001343 4 6 . 1 57.777611 . . . . . . . . . . . bmse001343 4 7 . 1 57.212772 . . . . . . . . . . . bmse001343 4 8 . 1 54.816242 . . . . . . . . . . . bmse001343 4 9 . 1 30.642416 . . . . . . . . . . . bmse001343 4 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peaks_2D_1H-13C_HSQC_set01 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_2D_1H-13C_HSQC_set01 _Spectral_peak_list.Entry_ID bmse001343 _Spectral_peak_list.ID 5 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_TMS _Spectral_peak_list.Experiment_ID 6 _Spectral_peak_list.Experiment_name '2D 1H-13C HSQC' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $chem_shift_set01 _Spectral_peak_list.Details 'F1: 13C, F2: 1H' _Spectral_peak_list.Text_data_format . _Spectral_peak_list.Text_data . loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . C 13 'Full C' . . 165.00 ppm . . . . . . bmse001343 5 2 . . H 1 'Full H' . . 12.99 ppm . . . . . . bmse001343 5 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 3 $software_topspin . . bmse001343 5 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Peak_ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 . . . bmse001343 5 2 . . . bmse001343 5 3 . . . bmse001343 5 4 . . . bmse001343 5 5 . . . bmse001343 5 6 . . . bmse001343 5 7 . . . bmse001343 5 8 . . . bmse001343 5 9 . . . bmse001343 5 10 . . . bmse001343 5 11 . . . bmse001343 5 12 . . . bmse001343 5 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Peak_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 . 468978.72265625 . 'relative height' bmse001343 5 2 . 522547.4140625 . 'relative height' bmse001343 5 3 . 464587.109375 . 'relative height' bmse001343 5 4 . 511411.44921875 . 'relative height' bmse001343 5 5 . 502843.72265625 . 'relative height' bmse001343 5 6 . 436160.9921875 . 'relative height' bmse001343 5 7 . 517715.08203125 . 'relative height' bmse001343 5 8 . 863773.94140625 . 'relative height' bmse001343 5 9 . 370804.71875 . 'relative height' bmse001343 5 10 . 425852.0 . 'relative height' bmse001343 5 11 . 209748.0078125 . 'relative height' bmse001343 5 12 . 270621.625 . 'relative height' bmse001343 5 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Peak_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Line_width_val _Spectral_transition_char.Line_width_val_err _Spectral_transition_char.Phase_val _Spectral_transition_char.Phase_val_err _Spectral_transition_char.Decay_rate_val _Spectral_transition_char.Decay_rate_val_err _Spectral_transition_char.Bounding_box_upper_val _Spectral_transition_char.Bounding_box_lower_val _Spectral_transition_char.Bounding_box_width_val _Spectral_transition_char.Derivation_method_ID _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 . 1 73.17826673213125 . . . . . . . . . . . bmse001343 5 1 . 2 3.1086938441146836 . . . . . . . . . . . bmse001343 5 2 . 1 72.97045826676617 . . . . . . . . . . . bmse001343 5 2 . 2 3.2638278889467123 . . . . . . . . . . . bmse001343 5 3 . 1 72.13922440530587 . . . . . . . . . . . bmse001343 5 3 . 2 3.46826810306644 . . . . . . . . . . . bmse001343 5 4 . 1 64.9057666535914 . . . . . . . . . . . bmse001343 5 4 . 2 3.0238273093154855 . . . . . . . . . . . bmse001343 5 5 . 1 64.9057666535914 . . . . . . . . . . . bmse001343 5 5 . 2 3.3127404415160613 . . . . . . . . . . . bmse001343 5 6 . 1 61.19389223780611 . . . . . . . . . . . bmse001343 5 6 . 2 3.295171399693053 . . . . . . . . . . . bmse001343 5 7 . 1 61.22858265290691 . . . . . . . . . . . bmse001343 5 7 . 2 3.371303914259421 . . . . . . . . . . . bmse001343 5 8 . 1 57.759541142827196 . . . . . . . . . . . bmse001343 5 8 . 2 3.412298345179773 . . . . . . . . . . . bmse001343 5 9 . 1 57.20449450121444 . . . . . . . . . . . bmse001343 5 9 . 2 2.52018144372259 . . . . . . . . . . . bmse001343 5 10 . 1 54.91492710456183 . . . . . . . . . . . bmse001343 5 10 . 2 3.0804386663007333 . . . . . . . . . . . bmse001343 5 11 . 1 30.704536681679436 . . . . . . . . . . . bmse001343 5 11 . 2 1.379209895073759 . . . . . . . . . . . bmse001343 5 12 . 1 30.660293833434938 . . . . . . . . . . . bmse001343 5 12 . 2 1.6981802616869084 . . . . . . . . . . . bmse001343 5 stop_ save_