######################### # 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 bmse001333 _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 . . . . . . bmse001333 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 . . bmse001333 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 . . . bmse001333 1 2 . . . bmse001333 1 3 . . . bmse001333 1 4 . . . bmse001333 1 5 . . . bmse001333 1 6 . . . bmse001333 1 7 . . . bmse001333 1 8 . . . bmse001333 1 9 . . . bmse001333 1 10 . . . bmse001333 1 11 . . . bmse001333 1 12 . . . bmse001333 1 13 . . . bmse001333 1 14 . . . bmse001333 1 15 . . . bmse001333 1 16 . . . bmse001333 1 17 . . . bmse001333 1 18 . . . bmse001333 1 19 . . . bmse001333 1 20 . . . bmse001333 1 21 . . . bmse001333 1 22 . . . bmse001333 1 23 . . . bmse001333 1 24 . . . bmse001333 1 25 . . . bmse001333 1 26 . . . bmse001333 1 27 . . . bmse001333 1 28 . . . bmse001333 1 29 . . . bmse001333 1 30 . . . bmse001333 1 31 . . . bmse001333 1 32 . . . bmse001333 1 33 . . . bmse001333 1 34 . . . bmse001333 1 35 . . . bmse001333 1 36 . . . bmse001333 1 37 . . . bmse001333 1 38 . . . bmse001333 1 39 . . . bmse001333 1 40 . . . bmse001333 1 41 . . . bmse001333 1 42 . . . bmse001333 1 43 . . . bmse001333 1 44 . . . bmse001333 1 45 . . . bmse001333 1 46 . . . bmse001333 1 47 . . . bmse001333 1 48 . . . bmse001333 1 49 . . . bmse001333 1 50 . . . bmse001333 1 51 . . . bmse001333 1 52 . . . bmse001333 1 53 . . . bmse001333 1 54 . . . bmse001333 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 . 0.1178203 . 'relative height' bmse001333 1 2 . 0.1320907 . 'relative height' bmse001333 1 3 . 0.09562852 . 'relative height' bmse001333 1 4 . 0.09270851 . 'relative height' bmse001333 1 5 . 0.1072748 . 'relative height' bmse001333 1 6 . 0.0921012 . 'relative height' bmse001333 1 7 . 0.02325254 . 'relative height' bmse001333 1 8 . 0.02411036 . 'relative height' bmse001333 1 9 . 0.02492377 . 'relative height' bmse001333 1 10 . 0.02693724 . 'relative height' bmse001333 1 11 . 0.02853169 . 'relative height' bmse001333 1 12 . 0.03010789 . 'relative height' bmse001333 1 13 . 0.03149663 . 'relative height' bmse001333 1 14 . 0.03313286 . 'relative height' bmse001333 1 15 . 0.03545526 . 'relative height' bmse001333 1 16 . 0.03710608 . 'relative height' bmse001333 1 17 . 0.03857654 . 'relative height' bmse001333 1 18 . 0.0401349 . 'relative height' bmse001333 1 19 . 0.04230812 . 'relative height' bmse001333 1 20 . 0.04556334 . 'relative height' bmse001333 1 21 . 0.0489929 . 'relative height' bmse001333 1 22 . 0.05221199 . 'relative height' bmse001333 1 23 . 0.05495511 . 'relative height' bmse001333 1 24 . 0.05772217 . 'relative height' bmse001333 1 25 . 0.06590344 . 'relative height' bmse001333 1 26 . 0.06997691 . 'relative height' bmse001333 1 27 . 0.07428832 . 'relative height' bmse001333 1 28 . 0.1140211 . 'relative height' bmse001333 1 29 . 0.02670608 . 'relative height' bmse001333 1 30 . 0.07783731 . 'relative height' bmse001333 1 31 . 0.1518852 . 'relative height' bmse001333 1 32 . 0.07562481 . 'relative height' bmse001333 1 33 . 0.07868422 . 'relative height' bmse001333 1 34 . 0.1440125 . 'relative height' bmse001333 1 35 . 0.1841656 . 'relative height' bmse001333 1 36 . 0.1301118 . 'relative height' bmse001333 1 37 . 0.06091346 . 'relative height' bmse001333 1 38 . 0.4850873 . 'relative height' bmse001333 1 39 . 0.4743275 . 'relative height' bmse001333 1 40 . 0.02372177 . 'relative height' bmse001333 1 41 . 0.05839933 . 'relative height' bmse001333 1 42 . 0.06349152 . 'relative height' bmse001333 1 43 . 0.07829788 . 'relative height' bmse001333 1 44 . 0.06458389 . 'relative height' bmse001333 1 45 . 0.07205741 . 'relative height' bmse001333 1 46 . 0.02737263 . 'relative height' bmse001333 1 47 . 0.02828795 . 'relative height' bmse001333 1 48 . 0.1085184 . 'relative height' bmse001333 1 49 . 0.08690991 . 'relative height' bmse001333 1 50 . 0.08035412 . 'relative height' bmse001333 1 51 . 0.07182833 . 'relative height' bmse001333 1 52 . 0.06599407 . 'relative height' bmse001333 1 53 . 0.05923119 . 'relative height' bmse001333 1 54 . 1.184258 . 'relative height' bmse001333 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 7.815429 . . . . . . . . . . . bmse001333 1 2 . 1 7.799102 . . . . . . . . . . . bmse001333 1 3 . 1 7.715206 . . . . . . . . . . . bmse001333 1 4 . 1 7.712613 . . . . . . . . . . . bmse001333 1 5 . 1 7.582104 . . . . . . . . . . . bmse001333 1 6 . 1 7.565848 . . . . . . . . . . . bmse001333 1 7 . 1 3.414247 . . . . . . . . . . . bmse001333 1 8 . 1 3.413269 . . . . . . . . . . . bmse001333 1 9 . 1 3.412216 . . . . . . . . . . . bmse001333 1 10 . 1 3.411221 . . . . . . . . . . . bmse001333 1 11 . 1 3.410279 . . . . . . . . . . . bmse001333 1 12 . 1 3.409303 . . . . . . . . . . . bmse001333 1 13 . 1 3.408334 . . . . . . . . . . . bmse001333 1 14 . 1 3.40731 . . . . . . . . . . . bmse001333 1 15 . 1 3.406353 . . . . . . . . . . . bmse001333 1 16 . 1 3.405397 . . . . . . . . . . . bmse001333 1 17 . 1 3.404441 . . . . . . . . . . . bmse001333 1 18 . 1 3.403427 . . . . . . . . . . . bmse001333 1 19 . 1 3.402405 . . . . . . . . . . . bmse001333 1 20 . 1 3.401395 . . . . . . . . . . . bmse001333 1 21 . 1 3.400419 . . . . . . . . . . . bmse001333 1 22 . 1 3.399474 . . . . . . . . . . . bmse001333 1 23 . 1 3.398527 . . . . . . . . . . . bmse001333 1 24 . 1 3.397493 . . . . . . . . . . . bmse001333 1 25 . 1 3.39554 . . . . . . . . . . . bmse001333 1 26 . 1 3.394526 . . . . . . . . . . . bmse001333 1 27 . 1 3.393581 . . . . . . . . . . . bmse001333 1 28 . 1 3.388662 . . . . . . . . . . . bmse001333 1 29 . 1 3.336623 . . . . . . . . . . . bmse001333 1 30 . 1 3.08199 . . . . . . . . . . . bmse001333 1 31 . 1 3.069484 . . . . . . . . . . . bmse001333 1 32 . 1 3.056785 . . . . . . . . . . . bmse001333 1 33 . 1 2.511306 . . . . . . . . . . . bmse001333 1 34 . 1 2.50793 . . . . . . . . . . . bmse001333 1 35 . 1 2.504383 . . . . . . . . . . . bmse001333 1 36 . 1 2.500865 . . . . . . . . . . . bmse001333 1 37 . 1 2.497609 . . . . . . . . . . . bmse001333 1 38 . 1 2.167872 . . . . . . . . . . . bmse001333 1 39 . 1 2.165452 . . . . . . . . . . . bmse001333 1 40 . 1 1.74598 . . . . . . . . . . . bmse001333 1 41 . 1 1.733652 . . . . . . . . . . . bmse001333 1 42 . 1 1.727426 . . . . . . . . . . . bmse001333 1 43 . 1 1.722419 . . . . . . . . . . . bmse001333 1 44 . 1 1.714964 . . . . . . . . . . . bmse001333 1 45 . 1 1.710369 . . . . . . . . . . . bmse001333 1 46 . 1 1.702385 . . . . . . . . . . . bmse001333 1 47 . 1 1.697841 . . . . . . . . . . . bmse001333 1 48 . 1 1.623067 . . . . . . . . . . . bmse001333 1 49 . 1 1.618646 . . . . . . . . . . . bmse001333 1 50 . 1 1.611235 . . . . . . . . . . . bmse001333 1 51 . 1 1.606121 . . . . . . . . . . . bmse001333 1 52 . 1 1.600193 . . . . . . . . . . . bmse001333 1 53 . 1 1.295529 . . . . . . . . . . . bmse001333 1 54 . 1 1.27939 . . . . . . . . . . . bmse001333 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 bmse001333 _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 . . . . . . bmse001333 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 . . bmse001333 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 . . . bmse001333 2 2 . . . bmse001333 2 3 . . . bmse001333 2 4 . . . bmse001333 2 5 . . . bmse001333 2 6 . . . bmse001333 2 7 . . . bmse001333 2 8 . . . bmse001333 2 9 . . . bmse001333 2 10 . . . bmse001333 2 11 . . . bmse001333 2 12 . . . bmse001333 2 13 . . . bmse001333 2 14 . . . bmse001333 2 15 . . . bmse001333 2 16 . . . bmse001333 2 17 . . . bmse001333 2 18 . . . bmse001333 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 . 0.09921251 . 'relative height' bmse001333 2 2 . 0.1115885 . 'relative height' bmse001333 2 3 . 0.08802815 . 'relative height' bmse001333 2 4 . 0.1165954 . 'relative height' bmse001333 2 5 . 0.1257408 . 'relative height' bmse001333 2 6 . 0.222256 . 'relative height' bmse001333 2 7 . 0.2089981 . 'relative height' bmse001333 2 8 . 0.1160142 . 'relative height' bmse001333 2 9 . 0.1140272 . 'relative height' bmse001333 2 10 . 0.1540823 . 'relative height' bmse001333 2 11 . 0.1933159 . 'relative height' bmse001333 2 12 . 0.09398955 . 'relative height' bmse001333 2 13 . 0.2176851 . 'relative height' bmse001333 2 14 . 0.2410897 . 'relative height' bmse001333 2 15 . 0.4868971 . 'relative height' bmse001333 2 16 . 0.2101814 . 'relative height' bmse001333 2 17 . 0.2179184 . 'relative height' bmse001333 2 18 . 0.2886253 . 'relative height' bmse001333 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 . 1 182.488235 . . . . . . . . . . . bmse001333 2 2 . 1 175.053635 . . . . . . . . . . . bmse001333 2 3 . 1 160.472351 . . . . . . . . . . . bmse001333 2 4 . 1 149.286896 . . . . . . . . . . . bmse001333 2 5 . 1 142.849701 . . . . . . . . . . . bmse001333 2 6 . 1 142.34346 . . . . . . . . . . . bmse001333 2 7 . 1 133.472244 . . . . . . . . . . . bmse001333 2 8 . 1 126.727478 . . . . . . . . . . . bmse001333 2 9 . 1 126.529762 . . . . . . . . . . . bmse001333 2 10 . 1 120.04203 . . . . . . . . . . . bmse001333 2 11 . 1 119.908829 . . . . . . . . . . . bmse001333 2 12 . 1 119.504547 . . . . . . . . . . . bmse001333 2 13 . 1 37.402534 . . . . . . . . . . . bmse001333 2 14 . 1 34.338879 . . . . . . . . . . . bmse001333 2 15 . 1 31.491566 . . . . . . . . . . . bmse001333 2 16 . 1 29.540991 . . . . . . . . . . . bmse001333 2 17 . 1 18.751368 . . . . . . . . . . . bmse001333 2 18 . 1 8.583543 . . . . . . . . . . . bmse001333 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 . . . . 17 182.488235 1 . 1 1 1 BMET001333 C17 . . . bmse001333 2 2 1 . . . . 16 175.053635 1 . 1 1 1 BMET001333 C16 . . . bmse001333 2 3 1 . . . . 18 160.472351 1 . 1 1 1 BMET001333 C18 . . . bmse001333 2 4 1 . . . . 13 149.286896 1 . 1 1 1 BMET001333 C13 . . . bmse001333 2 5 1 . . . . 14 142.849701 1 . 1 1 1 BMET001333 C14 . . . bmse001333 2 6 1 . . . . 9 142.34346 1 . 1 1 1 BMET001333 C9 . . . bmse001333 2 8 1 . . . . 12 126.727478 1 . 1 1 1 BMET001333 C12 . . . bmse001333 2 9 1 . . . . 11 126.529762 1 . 1 1 1 BMET001333 C11 . . . bmse001333 2 10 1 . . . . 15 120.04203 1 . 1 1 1 BMET001333 C15 . . . bmse001333 2 12 1 . . . . 10 119.504547 1 . 1 1 1 BMET001333 C10 . . . bmse001333 2 13 1 . . . . 8 37.402534 1 . 1 1 1 BMET001333 C8 . . . bmse001333 2 14 1 . . . . 19 34.338879 1 . 1 1 1 BMET001333 C19 . . . bmse001333 2 15 1 . . . . 2 31.491566 1 . 1 1 1 BMET001333 C2 . . . bmse001333 2 16 1 . . . . 5 29.540991 1 . 1 1 1 BMET001333 C5 . . . bmse001333 2 17 1 . . . . 4 18.751368 1 . 1 1 1 BMET001333 C4 . . . bmse001333 2 18 1 . . . . 1 8.583543 1 . 1 1 1 BMET001333 C1 . . . bmse001333 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 bmse001333 _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 . . . . . . bmse001333 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 . . bmse001333 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 . . . bmse001333 3 2 . . . bmse001333 3 3 . . . bmse001333 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 . 8.999886 . 'relative height' bmse001333 3 2 . 15.0 . 'relative height' bmse001333 3 3 . 14.40801 . 'relative height' bmse001333 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 . 1 142.102539 . . . . . . . . . . . bmse001333 3 2 . 1 133.229614 . . . . . . . . . . . bmse001333 3 3 . 1 119.665749 . . . . . . . . . . . bmse001333 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 bmse001333 _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 . . . . . . bmse001333 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 . . bmse001333 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 . . . bmse001333 4 2 . . . bmse001333 4 3 . . . bmse001333 4 4 . . . bmse001333 4 5 . . . bmse001333 4 6 . . . bmse001333 4 7 . . . bmse001333 4 8 . . . bmse001333 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 . 3.488989 . 'relative height' bmse001333 4 2 . 5.401823 . 'relative height' bmse001333 4 3 . 4.793857 . 'relative height' bmse001333 4 4 . -6.239203 . 'relative height' bmse001333 4 5 . 15.0 . 'relative height' bmse001333 4 6 . -6.835849 . 'relative height' bmse001333 4 7 . -6.385606 . 'relative height' bmse001333 4 8 . 12.23864 . 'relative height' bmse001333 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 . 1 142.098816 . . . . . . . . . . . bmse001333 4 2 . 1 133.225128 . . . . . . . . . . . bmse001333 4 3 . 1 119.661346 . . . . . . . . . . . bmse001333 4 4 . 1 37.155609 . . . . . . . . . . . bmse001333 4 5 . 1 31.244324 . . . . . . . . . . . bmse001333 4 6 . 1 29.293468 . . . . . . . . . . . bmse001333 4 7 . 1 18.504021 . . . . . . . . . . . bmse001333 4 8 . 1 8.336021 . . . . . . . . . . . bmse001333 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 bmse001333 _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 . . . . . . bmse001333 5 2 . . H 1 'Full H' . . 12.99 ppm . . . . . . bmse001333 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 . . bmse001333 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 . . . bmse001333 5 2 . . . bmse001333 5 3 . . . bmse001333 5 4 . . . bmse001333 5 5 . . . bmse001333 5 6 . . . bmse001333 5 7 . . . bmse001333 5 8 . . . bmse001333 5 9 . . . bmse001333 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 . 43948.3232421875 . 'relative height' bmse001333 5 2 . 69112.044921875 . 'relative height' bmse001333 5 3 . 70902.8525390625 . 'relative height' bmse001333 5 4 . 130769.056640625 . 'relative height' bmse001333 5 5 . 87616.3623046875 . 'relative height' bmse001333 5 6 . 209116.8115234375 . 'relative height' bmse001333 5 7 . 135747.916015625 . 'relative height' bmse001333 5 8 . 86119.314453125 . 'relative height' bmse001333 5 9 . 164424.42578125 . 'relative height' bmse001333 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 . 1 141.95760089136616 . . . . . . . . . . . bmse001333 5 1 . 2 7.707255094106069 . . . . . . . . . . . bmse001333 5 2 . 1 133.099356320641 . . . . . . . . . . . bmse001333 5 2 . 2 7.799253997787237 . . . . . . . . . . . bmse001333 5 3 . 1 119.72735655464187 . . . . . . . . . . . bmse001333 5 3 . 2 7.570195502907593 . . . . . . . . . . . bmse001333 5 4 . 1 39.33943065890499 . . . . . . . . . . . bmse001333 5 4 . 2 2.5008474888941934 . . . . . . . . . . . bmse001333 5 5 . 1 37.04533859024315 . . . . . . . . . . . bmse001333 5 5 . 2 1.6166192696066037 . . . . . . . . . . . bmse001333 5 6 . 1 31.012726113391622 . . . . . . . . . . . bmse001333 5 6 . 2 1.2861501371455852 . . . . . . . . . . . bmse001333 5 7 . 1 29.22843228221019 . . . . . . . . . . . bmse001333 5 7 . 2 3.068003972982698 . . . . . . . . . . . bmse001333 5 8 . 1 18.43770292220817 . . . . . . . . . . . bmse001333 5 8 . 2 1.7237984477020691 . . . . . . . . . . . bmse001333 5 9 . 1 8.241738172599966 . . . . . . . . . . . bmse001333 5 9 . 2 2.165912557345864 . . . . . . . . . . . bmse001333 5 stop_ save_