######################### # 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 bmse001278 _Spectral_peak_list.ID 1 _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.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 . . . . . . bmse001278 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 . . bmse001278 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 . . . bmse001278 1 2 . . . bmse001278 1 3 . . . bmse001278 1 4 . . . bmse001278 1 5 . . . bmse001278 1 6 . . . bmse001278 1 7 . . . bmse001278 1 8 . . . bmse001278 1 9 . . . bmse001278 1 10 . . . bmse001278 1 11 . . . bmse001278 1 12 . . . bmse001278 1 13 . . . bmse001278 1 14 . . . bmse001278 1 15 . . . bmse001278 1 16 . . . bmse001278 1 17 . . . bmse001278 1 18 . . . bmse001278 1 19 . . . bmse001278 1 20 . . . bmse001278 1 21 . . . bmse001278 1 22 . . . bmse001278 1 23 . . . bmse001278 1 24 . . . bmse001278 1 25 . . . bmse001278 1 26 . . . bmse001278 1 27 . . . bmse001278 1 28 . . . bmse001278 1 29 . . . bmse001278 1 30 . . . bmse001278 1 31 . . . bmse001278 1 32 . . . bmse001278 1 33 . . . bmse001278 1 34 . . . bmse001278 1 35 . . . bmse001278 1 36 . . . bmse001278 1 37 . . . bmse001278 1 38 . . . bmse001278 1 39 . . . bmse001278 1 40 . . . bmse001278 1 41 . . . bmse001278 1 42 . . . bmse001278 1 43 . . . bmse001278 1 44 . . . bmse001278 1 45 . . . bmse001278 1 46 . . . bmse001278 1 47 . . . bmse001278 1 48 . . . bmse001278 1 49 . . . bmse001278 1 50 . . . bmse001278 1 51 . . . bmse001278 1 52 . . . bmse001278 1 53 . . . bmse001278 1 54 . . . bmse001278 1 55 . . . bmse001278 1 56 . . . bmse001278 1 57 . . . bmse001278 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 . 2.27 . 'relative height' bmse001278 1 2 . 2.31 . 'relative height' bmse001278 1 3 . 2.35 . 'relative height' bmse001278 1 4 . 2.92 . 'relative height' bmse001278 1 5 . 0.17 . 'relative height' bmse001278 1 6 . 1.49 . 'relative height' bmse001278 1 7 . 1.43 . 'relative height' bmse001278 1 8 . 1.71 . 'relative height' bmse001278 1 9 . 2.02 . 'relative height' bmse001278 1 10 . 3.10 . 'relative height' bmse001278 1 11 . 4.03 . 'relative height' bmse001278 1 12 . 3.96 . 'relative height' bmse001278 1 13 . 2.63 . 'relative height' bmse001278 1 14 . 0.20 . 'relative height' bmse001278 1 15 . 0.16 . 'relative height' bmse001278 1 16 . 0.18 . 'relative height' bmse001278 1 17 . 0.19 . 'relative height' bmse001278 1 18 . 0.24 . 'relative height' bmse001278 1 19 . 0.27 . 'relative height' bmse001278 1 20 . 2.66 . 'relative height' bmse001278 1 21 . 4.21 . 'relative height' bmse001278 1 22 . 4.25 . 'relative height' bmse001278 1 23 . 2.44 . 'relative height' bmse001278 1 24 . 1.42 . 'relative height' bmse001278 1 25 . 1.35 . 'relative height' bmse001278 1 26 . 1.39 . 'relative height' bmse001278 1 27 . 1.30 . 'relative height' bmse001278 1 28 . 1.31 . 'relative height' bmse001278 1 29 . 1.25 . 'relative height' bmse001278 1 30 . 0.18 . 'relative height' bmse001278 1 31 . 0.18 . 'relative height' bmse001278 1 32 . 0.27 . 'relative height' bmse001278 1 33 . 0.59 . 'relative height' bmse001278 1 34 . 0.52 . 'relative height' bmse001278 1 35 . 0.80 . 'relative height' bmse001278 1 36 . 0.51 . 'relative height' bmse001278 1 37 . 0.41 . 'relative height' bmse001278 1 38 . 0.48 . 'relative height' bmse001278 1 39 . 0.33 . 'relative height' bmse001278 1 40 . 0.46 . 'relative height' bmse001278 1 41 . 0.46 . 'relative height' bmse001278 1 42 . 0.49 . 'relative height' bmse001278 1 43 . 0.59 . 'relative height' bmse001278 1 44 . 15.00 . 'relative height' bmse001278 1 45 . 0.97 . 'relative height' bmse001278 1 46 . 0.97 . 'relative height' bmse001278 1 47 . 0.34 . 'relative height' bmse001278 1 48 . 0.54 . 'relative height' bmse001278 1 49 . 0.38 . 'relative height' bmse001278 1 50 . 0.37 . 'relative height' bmse001278 1 51 . 0.31 . 'relative height' bmse001278 1 52 . 0.39 . 'relative height' bmse001278 1 53 . 0.36 . 'relative height' bmse001278 1 54 . 0.33 . 'relative height' bmse001278 1 55 . 0.34 . 'relative height' bmse001278 1 56 . 0.40 . 'relative height' bmse001278 1 57 . 0.20 . 'relative height' bmse001278 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 6.9255 . . . . . . . . . . . bmse001278 1 2 . 1 6.9096 . . . . . . . . . . . bmse001278 1 3 . 1 6.5824 . . . . . . . . . . . bmse001278 1 4 . 1 6.4794 . . . . . . . . . . . bmse001278 1 5 . 1 6.1964 . . . . . . . . . . . bmse001278 1 6 . 1 6.1913 . . . . . . . . . . . bmse001278 1 7 . 1 6.1896 . . . . . . . . . . . bmse001278 1 8 . 1 6.1754 . . . . . . . . . . . bmse001278 1 9 . 1 6.1734 . . . . . . . . . . . bmse001278 1 10 . 1 6.1720 . . . . . . . . . . . bmse001278 1 11 . 1 6.1692 . . . . . . . . . . . bmse001278 1 12 . 1 6.1609 . . . . . . . . . . . bmse001278 1 13 . 1 6.1583 . . . . . . . . . . . bmse001278 1 14 . 1 6.1544 . . . . . . . . . . . bmse001278 1 15 . 1 5.9522 . . . . . . . . . . . bmse001278 1 16 . 1 5.9513 . . . . . . . . . . . bmse001278 1 17 . 1 5.9503 . . . . . . . . . . . bmse001278 1 18 . 1 5.9483 . . . . . . . . . . . bmse001278 1 19 . 1 5.9473 . . . . . . . . . . . bmse001278 1 20 . 1 5.9425 . . . . . . . . . . . bmse001278 1 21 . 1 5.9396 . . . . . . . . . . . bmse001278 1 22 . 1 5.9338 . . . . . . . . . . . bmse001278 1 23 . 1 5.9309 . . . . . . . . . . . bmse001278 1 24 . 1 5.5639 . . . . . . . . . . . bmse001278 1 25 . 1 5.5624 . . . . . . . . . . . bmse001278 1 26 . 1 5.5560 . . . . . . . . . . . bmse001278 1 27 . 1 5.5543 . . . . . . . . . . . bmse001278 1 28 . 1 4.0480 . . . . . . . . . . . bmse001278 1 29 . 1 4.0401 . . . . . . . . . . . bmse001278 1 30 . 1 3.8766 . . . . . . . . . . . bmse001278 1 31 . 1 3.7227 . . . . . . . . . . . bmse001278 1 32 . 1 2.8724 . . . . . . . . . . . bmse001278 1 33 . 1 2.8599 . . . . . . . . . . . bmse001278 1 34 . 1 2.8561 . . . . . . . . . . . bmse001278 1 35 . 1 2.8463 . . . . . . . . . . . bmse001278 1 36 . 1 2.8367 . . . . . . . . . . . bmse001278 1 37 . 1 2.8294 . . . . . . . . . . . bmse001278 1 38 . 1 2.8236 . . . . . . . . . . . bmse001278 1 39 . 1 2.5999 . . . . . . . . . . . bmse001278 1 40 . 1 2.5913 . . . . . . . . . . . bmse001278 1 41 . 1 2.5859 . . . . . . . . . . . bmse001278 1 42 . 1 2.5782 . . . . . . . . . . . bmse001278 1 43 . 1 2.5682 . . . . . . . . . . . bmse001278 1 44 . 1 2.5544 . . . . . . . . . . . bmse001278 1 45 . 1 2.5479 . . . . . . . . . . . bmse001278 1 46 . 1 2.5389 . . . . . . . . . . . bmse001278 1 47 . 1 2.5303 . . . . . . . . . . . bmse001278 1 48 . 1 2.5241 . . . . . . . . . . . bmse001278 1 49 . 1 2.5156 . . . . . . . . . . . bmse001278 1 50 . 1 2.2596 . . . . . . . . . . . bmse001278 1 51 . 1 2.2539 . . . . . . . . . . . bmse001278 1 52 . 1 2.2448 . . . . . . . . . . . bmse001278 1 53 . 1 2.2359 . . . . . . . . . . . bmse001278 1 54 . 1 2.2284 . . . . . . . . . . . bmse001278 1 55 . 1 2.2192 . . . . . . . . . . . bmse001278 1 56 . 1 2.2141 . . . . . . . . . . . bmse001278 1 57 . 1 2.2012 . . . . . . . . . . . bmse001278 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 bmse001278 _Spectral_peak_list.ID 2 _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.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 . . . . . . bmse001278 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 . . bmse001278 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 . . . bmse001278 2 2 . . . bmse001278 2 3 . . . bmse001278 2 4 . . . bmse001278 2 5 . . . bmse001278 2 6 . . . bmse001278 2 7 . . . bmse001278 2 8 . . . bmse001278 2 9 . . . bmse001278 2 10 . . . bmse001278 2 11 . . . bmse001278 2 12 . . . bmse001278 2 13 . . . bmse001278 2 14 . . . bmse001278 2 15 . . . bmse001278 2 16 . . . bmse001278 2 17 . . . bmse001278 2 18 . . . bmse001278 2 19 . . . bmse001278 2 20 . . . bmse001278 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 . 0.32 . 'relative height' bmse001278 2 2 . 0.54 . 'relative height' bmse001278 2 3 . 0.51 . 'relative height' bmse001278 2 4 . 0.51 . 'relative height' bmse001278 2 5 . 0.40 . 'relative height' bmse001278 2 6 . 0.56 . 'relative height' bmse001278 2 7 . 0.55 . 'relative height' bmse001278 2 8 . 0.49 . 'relative height' bmse001278 2 9 . 0.91 . 'relative height' bmse001278 2 10 . 0.92 . 'relative height' bmse001278 2 11 . 0.40 . 'relative height' bmse001278 2 12 . 0.93 . 'relative height' bmse001278 2 13 . 0.93 . 'relative height' bmse001278 2 14 . 1.03 . 'relative height' bmse001278 2 15 . 1.04 . 'relative height' bmse001278 2 16 . 0.96 . 'relative height' bmse001278 2 17 . 1.13 . 'relative height' bmse001278 2 18 . 0.91 . 'relative height' bmse001278 2 19 . 0.96 . 'relative height' bmse001278 2 20 . 0.93 . 'relative height' bmse001278 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 . 1 167.3312 . . . . . . . . . . . bmse001278 2 2 . 1 149.0197 . . . . . . . . . . . bmse001278 2 3 . 1 146.7422 . . . . . . . . . . . bmse001278 2 4 . 1 145.9068 . . . . . . . . . . . bmse001278 2 5 . 1 144.4290 . . . . . . . . . . . bmse001278 2 6 . 1 140.3469 . . . . . . . . . . . bmse001278 2 7 . 1 130.6348 . . . . . . . . . . . bmse001278 2 8 . 1 124.6256 . . . . . . . . . . . bmse001278 2 9 . 1 115.4784 . . . . . . . . . . . bmse001278 2 10 . 1 113.0708 . . . . . . . . . . . bmse001278 2 11 . 1 110.2456 . . . . . . . . . . . bmse001278 2 12 . 1 108.5048 . . . . . . . . . . . bmse001278 2 13 . 1 107.6545 . . . . . . . . . . . bmse001278 2 14 . 1 103.2041 . . . . . . . . . . . bmse001278 2 15 . 1 100.9195 . . . . . . . . . . . bmse001278 2 16 . 1 85.0742 . . . . . . . . . . . bmse001278 2 17 . 1 65.9470 . . . . . . . . . . . bmse001278 2 18 . 1 49.4458 . . . . . . . . . . . bmse001278 2 19 . 1 45.2819 . . . . . . . . . . . bmse001278 2 20 . 1 27.0062 . . . . . . . . . . . bmse001278 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 . . . . 20 167.3312 1 . 1 1 1 BMET001278 C20 . . . bmse001278 2 6 1 . . . . 11 140.3469 1 . 1 1 1 BMET001278 C11 . . . bmse001278 2 9 1 . . . . 2 115.4784 1 . 1 1 1 BMET001278 C2 . . . bmse001278 2 10 1 . . . . 3 113.0708 1 . 1 1 1 BMET001278 C3 . . . bmse001278 2 11 1 . . . . 16 110.2456 1 . 1 1 1 BMET001278 C16 . . . bmse001278 2 12 1 . . . . 6 108.5048 1 . 1 1 1 BMET001278 C6 . . . bmse001278 2 13 1 . . . . 7 107.6545 1 . 1 1 1 BMET001278 C7 . . . bmse001278 2 14 1 . . . . 9 103.2041 1 . 1 1 1 BMET001278 C9 . . . bmse001278 2 15 1 . . . . 8 100.9195 1 . 1 1 1 BMET001278 C8 . . . bmse001278 2 16 1 . . . . 18 85.0742 1 . 1 1 1 BMET001278 C18 . . . bmse001278 2 17 1 . . . . 17 65.9470 1 . 1 1 1 BMET001278 C17 . . . bmse001278 2 18 1 . . . . 5 49.4458 1 . 1 1 1 BMET001278 C5 . . . bmse001278 2 19 1 . . . . 1 45.2819 1 . 1 1 1 BMET001278 C1 . . . bmse001278 2 20 1 . . . . 4 27.0062 1 . 1 1 1 BMET001278 C4 . . . bmse001278 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 bmse001278 _Spectral_peak_list.ID 3 _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.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 . . . . . . bmse001278 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 . . bmse001278 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 . . . bmse001278 3 2 . . . bmse001278 3 3 . . . bmse001278 3 4 . . . bmse001278 3 5 . . . bmse001278 3 6 . . . bmse001278 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 . 12.59 . 'relative height' bmse001278 3 2 . 11.91 . 'relative height' bmse001278 3 3 . 12.05 . 'relative height' bmse001278 3 4 . 13.78 . 'relative height' bmse001278 3 5 . 13.72 . 'relative height' bmse001278 3 6 . 15.00 . 'relative height' bmse001278 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 . 1 115.4765 . . . . . . . . . . . bmse001278 3 2 . 1 113.0700 . . . . . . . . . . . bmse001278 3 3 . 1 108.5032 . . . . . . . . . . . bmse001278 3 4 . 1 107.6543 . . . . . . . . . . . bmse001278 3 5 . 1 85.0729 . . . . . . . . . . . bmse001278 3 6 . 1 65.9453 . . . . . . . . . . . bmse001278 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 bmse001278 _Spectral_peak_list.ID 4 _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.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 . . . . . . bmse001278 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 . . bmse001278 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 . . . bmse001278 4 2 . . . bmse001278 4 3 . . . bmse001278 4 4 . . . bmse001278 4 5 . . . bmse001278 4 6 . . . bmse001278 4 7 . . . bmse001278 4 8 . . . bmse001278 4 9 . . . bmse001278 4 10 . . . bmse001278 4 11 . . . bmse001278 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 . 7.45 . 'relative height' bmse001278 4 2 . 7.07 . 'relative height' bmse001278 4 3 . 7.11 . 'relative height' bmse001278 4 4 . 8.74 . 'relative height' bmse001278 4 5 . -8.33 . 'relative height' bmse001278 4 6 . -8.89 . 'relative height' bmse001278 4 7 . 8.54 . 'relative height' bmse001278 4 8 . 9.42 . 'relative height' bmse001278 4 9 . -11.65 . 'relative height' bmse001278 4 10 . 15.00 . 'relative height' bmse001278 4 11 . -9.93 . 'relative height' bmse001278 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 . 1 115.4763 . . . . . . . . . . . bmse001278 4 2 . 1 113.0700 . . . . . . . . . . . bmse001278 4 3 . 1 108.5030 . . . . . . . . . . . bmse001278 4 4 . 1 107.6551 . . . . . . . . . . . bmse001278 4 5 . 1 103.2041 . . . . . . . . . . . bmse001278 4 6 . 1 100.9198 . . . . . . . . . . . bmse001278 4 7 . 1 85.0733 . . . . . . . . . . . bmse001278 4 8 . 1 65.9453 . . . . . . . . . . . bmse001278 4 9 . 1 49.4465 . . . . . . . . . . . bmse001278 4 10 . 1 45.2831 . . . . . . . . . . . bmse001278 4 11 . 1 27.0074 . . . . . . . . . . . bmse001278 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 bmse001278 _Spectral_peak_list.ID 5 _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.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 . . . . . . bmse001278 5 2 . . H 1 'Full H' . . 12.99 ppm . . . . . . bmse001278 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 . . bmse001278 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 . . . bmse001278 5 2 . . . bmse001278 5 3 . . . bmse001278 5 4 . . . bmse001278 5 5 . . . bmse001278 5 6 . . . bmse001278 5 7 . . . bmse001278 5 8 . . . bmse001278 5 9 . . . bmse001278 5 10 . . . bmse001278 5 11 . . . bmse001278 5 12 . . . bmse001278 5 13 . . . bmse001278 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 . 200031.36 . 'relative height' bmse001278 5 2 . 202294.49 . 'relative height' bmse001278 5 3 . 208137.61 . 'relative height' bmse001278 5 4 . 299555.10 . 'relative height' bmse001278 5 5 . 392419.62 . 'relative height' bmse001278 5 6 . 455437.55 . 'relative height' bmse001278 5 7 . 328517.71 . 'relative height' bmse001278 5 8 . 239146.25 . 'relative height' bmse001278 5 9 . 121062.70 . 'relative height' bmse001278 5 10 . 185135.77 . 'relative height' bmse001278 5 11 . 762314.80 . 'relative height' bmse001278 5 12 . 103175.56 . 'relative height' bmse001278 5 13 . 101381.30 . 'relative height' bmse001278 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 . 1 115.4709 . . . . . . . . . . . bmse001278 5 1 . 2 6.1759 . . . . . . . . . . . bmse001278 5 2 . 1 113.0662 . . . . . . . . . . . bmse001278 5 2 . 2 6.9094 . . . . . . . . . . . bmse001278 5 3 . 1 108.5398 . . . . . . . . . . . bmse001278 5 3 . 2 6.5731 . . . . . . . . . . . bmse001278 5 4 . 1 107.6439 . . . . . . . . . . . bmse001278 5 4 . 2 6.4673 . . . . . . . . . . . bmse001278 5 5 . 1 103.2590 . . . . . . . . . . . bmse001278 5 5 . 2 6.1566 . . . . . . . . . . . bmse001278 5 6 . 1 100.9486 . . . . . . . . . . . bmse001278 5 6 . 2 5.9292 . . . . . . . . . . . bmse001278 5 7 . 1 85.1133 . . . . . . . . . . . bmse001278 5 7 . 2 5.5476 . . . . . . . . . . . bmse001278 5 8 . 1 66.0118 . . . . . . . . . . . bmse001278 5 8 . 2 4.0400 . . . . . . . . . . . bmse001278 5 9 . 1 49.3347 . . . . . . . . . . . bmse001278 5 9 . 2 2.5444 . . . . . . . . . . . bmse001278 5 10 . 1 49.3991 . . . . . . . . . . . bmse001278 5 10 . 2 2.8414 . . . . . . . . . . . bmse001278 5 11 . 1 45.1484 . . . . . . . . . . . bmse001278 5 11 . 2 2.5444 . . . . . . . . . . . bmse001278 5 12 . 1 27.0504 . . . . . . . . . . . bmse001278 5 12 . 2 2.2273 . . . . . . . . . . . bmse001278 5 13 . 1 27.0490 . . . . . . . . . . . bmse001278 5 13 . 2 2.5642 . . . . . . . . . . . bmse001278 5 stop_ save_