#########################
# 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 bmse001128
_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.Number_of_spectral_dimensions 1
_Spectral_peak_list.Details 'F1: 1H'
loop_
_Spectral_dim.ID
_Spectral_dim.Atom_type
_Spectral_dim.Atom_isotope_number
_Spectral_dim.Spectral_region
_Spectral_dim.Sweep_width
_Spectral_dim.Sweep_width_units
_Spectral_dim.Entry_ID
_Spectral_dim.Spectral_peak_list_ID
1 H 1 'Full H' 16.03 ppm bmse001128 1
stop_
loop_
_Spectral_peak_software.Software_ID
_Spectral_peak_software.Software_label
_Spectral_peak_software.Entry_ID
_Spectral_peak_software.Spectral_peak_list_ID
1 $software_topspin bmse001128 1
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 bmse001128 1
2 bmse001128 1
3 bmse001128 1
4 bmse001128 1
5 bmse001128 1
stop_
loop_
_Spectral_transition_general_char.Spectral_transition_ID
_Spectral_transition_general_char.Intensity_val
_Spectral_transition_general_char.Measurement_method
_Spectral_transition_general_char.Entry_ID
_Spectral_transition_general_char.Spectral_peak_list_ID
1 4.62 'relative height' bmse001128 1
2 12.55 'relative height' bmse001128 1
3 15.00 'relative height' bmse001128 1
4 5.01 'relative height' bmse001128 1
5 5.76 'relative height' bmse001128 1
stop_
loop_
_Spectral_transition_char.Spectral_transition_ID
_Spectral_transition_char.Spectral_dim_ID
_Spectral_transition_char.Chem_shift_val
_Spectral_transition_char.Entry_ID
_Spectral_transition_char.Spectral_peak_list_ID
1 1 125.2569 bmse001128 1
2 1 79.0060 bmse001128 1
3 1 50.3851 bmse001128 1
4 1 36.2850 bmse001128 1
5 1 28.0294 bmse001128 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 bmse001128
_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 3
_Spectral_peak_list.Experiment_name '1D 13C'
_Spectral_peak_list.Number_of_spectral_dimensions 1
_Spectral_peak_list.Details 'F1: 13C'
loop_
_Spectral_dim.ID
_Spectral_dim.Atom_type
_Spectral_dim.Atom_isotope_number
_Spectral_dim.Spectral_region
_Spectral_dim.Sweep_width
_Spectral_dim.Sweep_width_units
_Spectral_dim.Entry_ID
_Spectral_dim.Spectral_peak_list_ID
1 C 13 'Full C' 236.77 ppm bmse001128 3
stop_
loop_
_Spectral_peak_software.Software_ID
_Spectral_peak_software.Software_label
_Spectral_peak_software.Entry_ID
_Spectral_peak_software.Spectral_peak_list_ID
1 $software_topspin bmse001128 3
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 bmse001128 3
2 bmse001128 3
3 bmse001128 3
4 bmse001128 3
5 bmse001128 3
6 bmse001128 3
7 bmse001128 3
8 bmse001128 3
9 bmse001128 3
10 bmse001128 3
11 bmse001128 3
12 bmse001128 3
13 bmse001128 3
14 bmse001128 3
15 bmse001128 3
16 bmse001128 3
17 bmse001128 3
18 bmse001128 3
19 bmse001128 3
20 bmse001128 3
21 bmse001128 3
22 bmse001128 3
23 bmse001128 3
24 bmse001128 3
25 bmse001128 3
26 bmse001128 3
27 bmse001128 3
28 bmse001128 3
29 bmse001128 3
30 bmse001128 3
31 bmse001128 3
32 bmse001128 3
33 bmse001128 3
34 bmse001128 3
35 bmse001128 3
stop_
loop_
_Spectral_transition_general_char.Spectral_transition_ID
_Spectral_transition_general_char.Intensity_val
_Spectral_transition_general_char.Measurement_method
_Spectral_transition_general_char.Entry_ID
_Spectral_transition_general_char.Spectral_peak_list_ID
1 0.97 'relative height' bmse001128 3
2 0.56 'relative height' bmse001128 3
3 0.74 'relative height' bmse001128 3
4 1.40 'relative height' bmse001128 3
5 1.96 'relative height' bmse001128 3
6 2.04 'relative height' bmse001128 3
7 1.09 'relative height' bmse001128 3
8 1.00 'relative height' bmse001128 3
9 0.86 'relative height' bmse001128 3
10 0.57 'relative height' bmse001128 3
11 2.33 'relative height' bmse001128 3
12 1.03 'relative height' bmse001128 3
13 0.83 'relative height' bmse001128 3
14 0.58 'relative height' bmse001128 3
15 1.26 'relative height' bmse001128 3
16 1.31 'relative height' bmse001128 3
17 1.51 'relative height' bmse001128 3
18 1.79 'relative height' bmse001128 3
19 1.21 'relative height' bmse001128 3
20 0.78 'relative height' bmse001128 3
21 1.31 'relative height' bmse001128 3
22 1.29 'relative height' bmse001128 3
23 1.97 'relative height' bmse001128 3
24 1.57 'relative height' bmse001128 3
25 1.08 'relative height' bmse001128 3
26 1.40 'relative height' bmse001128 3
27 1.45 'relative height' bmse001128 3
28 0.96 'relative height' bmse001128 3
29 1.95 'relative height' bmse001128 3
30 1.94 'relative height' bmse001128 3
31 1.55 'relative height' bmse001128 3
32 1.26 'relative height' bmse001128 3
33 1.49 'relative height' bmse001128 3
34 1.57 'relative height' bmse001128 3
35 1.92 'relative height' bmse001128 3
stop_
loop_
_Spectral_transition_char.Spectral_transition_ID
_Spectral_transition_char.Spectral_dim_ID
_Spectral_transition_char.Chem_shift_val
_Spectral_transition_char.Entry_ID
_Spectral_transition_char.Spectral_peak_list_ID
1 1 134.3685 bmse001128 3
2 1 134.3454 bmse001128 3
3 1 130.9359 bmse001128 3
4 1 125.2270 bmse001128 3
5 1 78.9776 bmse001128 3
6 1 50.3594 bmse001128 3
7 1 49.7819 bmse001128 3
8 1 44.4419 bmse001128 3
9 1 44.4203 bmse001128 3
10 1 39.4999 bmse001128 3
11 1 38.8703 bmse001128 3
12 1 36.9851 bmse001128 3
13 1 36.4713 bmse001128 3
14 1 36.4489 bmse001128 3
15 1 36.3411 bmse001128 3
16 1 36.2544 bmse001128 3
17 1 35.5598 bmse001128 3
18 1 30.9502 bmse001128 3
19 1 30.8297 bmse001128 3
20 1 29.7063 bmse001128 3
21 1 28.1971 bmse001128 3
22 1 27.9484 bmse001128 3
23 1 27.8210 bmse001128 3
24 1 26.4763 bmse001128 3
25 1 25.7405 bmse001128 3
26 1 24.9016 bmse001128 3
27 1 24.2440 bmse001128 3
28 1 22.5458 bmse001128 3
29 1 20.9849 bmse001128 3
30 1 19.1346 bmse001128 3
31 1 18.6218 bmse001128 3
32 1 18.2365 bmse001128 3
33 1 17.6390 bmse001128 3
34 1 15.7248 bmse001128 3
35 1 15.4199 bmse001128 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 bmse001128
_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 5
_Spectral_peak_list.Experiment_name '1D DEPT135'
_Spectral_peak_list.Number_of_spectral_dimensions 1
_Spectral_peak_list.Details 'F1: 13C'
loop_
_Spectral_dim.ID
_Spectral_dim.Atom_type
_Spectral_dim.Atom_isotope_number
_Spectral_dim.Spectral_region
_Spectral_dim.Sweep_width
_Spectral_dim.Sweep_width_units
_Spectral_dim.Entry_ID
_Spectral_dim.Spectral_peak_list_ID
1 C 13 'Full C' 236.77 ppm bmse001128 5
stop_
loop_
_Spectral_peak_software.Software_ID
_Spectral_peak_software.Software_label
_Spectral_peak_software.Entry_ID
_Spectral_peak_software.Spectral_peak_list_ID
1 $software_topspin bmse001128 5
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 bmse001128 5
2 bmse001128 5
3 bmse001128 5
4 bmse001128 5
5 bmse001128 5
6 bmse001128 5
7 bmse001128 5
8 bmse001128 5
9 bmse001128 5
10 bmse001128 5
11 bmse001128 5
12 bmse001128 5
13 bmse001128 5
14 bmse001128 5
15 bmse001128 5
16 bmse001128 5
17 bmse001128 5
18 bmse001128 5
19 bmse001128 5
20 bmse001128 5
21 bmse001128 5
22 bmse001128 5
23 bmse001128 5
24 bmse001128 5
25 bmse001128 5
26 bmse001128 5
27 bmse001128 5
28 bmse001128 5
29 bmse001128 5
30 bmse001128 5
31 bmse001128 5
32 bmse001128 5
33 bmse001128 5
34 bmse001128 5
stop_
loop_
_Spectral_transition_general_char.Spectral_transition_ID
_Spectral_transition_general_char.Intensity_val
_Spectral_transition_general_char.Measurement_method
_Spectral_transition_general_char.Entry_ID
_Spectral_transition_general_char.Spectral_peak_list_ID
1 696.62 'relative height' bmse001128 5
2 784.63 'relative height' bmse001128 5
3 308.94 'relative height' bmse001128 5
4 1065.53 'relative height' bmse001128 5
5 -439.84 'relative height' bmse001128 5
6 230.61 'relative height' bmse001128 5
7 -486.08 'relative height' bmse001128 5
8 -752.06 'relative height' bmse001128 5
9 395.87 'relative height' bmse001128 5
10 -1499.34 'relative height' bmse001128 5
11 -1253.16 'relative height' bmse001128 5
12 -1244.99 'relative height' bmse001128 5
13 -429.12 'relative height' bmse001128 5
14 -378.29 'relative height' bmse001128 5
15 -677.67 'relative height' bmse001128 5
16 470.11 'relative height' bmse001128 5
17 1532.27 'relative height' bmse001128 5
18 -1408.35 'relative height' bmse001128 5
19 -1306.74 'relative height' bmse001128 5
20 667.63 'relative height' bmse001128 5
21 -987.67 'relative height' bmse001128 5
22 317.74 'relative height' bmse001128 5
23 1045.40 'relative height' bmse001128 5
24 -252.57 'relative height' bmse001128 5
25 301.26 'relative height' bmse001128 5
26 339.35 'relative height' bmse001128 5
27 -1240.94 'relative height' bmse001128 5
28 1959.66 'relative height' bmse001128 5
29 514.70 'relative height' bmse001128 5
30 760.54 'relative height' bmse001128 5
31 -1252.19 'relative height' bmse001128 5
32 562.81 'relative height' bmse001128 5
33 1031.17 'relative height' bmse001128 5
34 1895.40 'relative height' bmse001128 5
stop_
loop_
_Spectral_transition_char.Spectral_transition_ID
_Spectral_transition_char.Spectral_dim_ID
_Spectral_transition_char.Chem_shift_val
_Spectral_transition_char.Entry_ID
_Spectral_transition_char.Spectral_peak_list_ID
1 1 125.2832 bmse001128 5
2 1 79.0309 bmse001128 5
3 1 50.5164 bmse001128 5
4 1 50.4059 bmse001128 5
5 1 39.5538 bmse001128 5
6 1 36.5207 bmse001128 5
7 1 36.4970 bmse001128 5
8 1 36.3888 bmse001128 5
9 1 36.3065 bmse001128 5
10 1 35.6082 bmse001128 5
11 1 30.9982 bmse001128 5
12 1 30.8817 bmse001128 5
13 1 29.7549 bmse001128 5
14 1 28.2646 bmse001128 5
15 1 28.2452 bmse001128 5
16 1 28.0494 bmse001128 5
17 1 27.9985 bmse001128 5
18 1 27.8686 bmse001128 5
19 1 26.5245 bmse001128 5
20 1 25.7940 bmse001128 5
21 1 24.9490 bmse001128 5
22 1 24.3074 bmse001128 5
23 1 24.2914 bmse001128 5
24 1 24.1456 bmse001128 5
25 1 22.8942 bmse001128 5
26 1 22.5942 bmse001128 5
27 1 21.0325 bmse001128 5
28 1 19.1822 bmse001128 5
29 1 18.7628 bmse001128 5
30 1 18.6693 bmse001128 5
31 1 18.2857 bmse001128 5
32 1 17.6863 bmse001128 5
33 1 15.7778 bmse001128 5
34 1 15.4677 bmse001128 5
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 bmse001128
_Spectral_peak_list.ID 6
_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.Number_of_spectral_dimensions 2
_Spectral_peak_list.Details 'F1: 13C, F2: 1H'
loop_
_Spectral_dim.ID
_Spectral_dim.Atom_type
_Spectral_dim.Atom_isotope_number
_Spectral_dim.Spectral_region
_Spectral_dim.Sweep_width
_Spectral_dim.Sweep_width_units
_Spectral_dim.Entry_ID
_Spectral_dim.Spectral_peak_list_ID
1 C 13 'Full C' 165.64 ppm bmse001128 6
2 H 1 'Full H' 12.99 ppm bmse001128 6
stop_
loop_
_Spectral_peak_software.Software_ID
_Spectral_peak_software.Software_label
_Spectral_peak_software.Entry_ID
_Spectral_peak_software.Spectral_peak_list_ID
1 $software_topspin bmse001128 6
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 bmse001128 6
2 bmse001128 6
3 bmse001128 6
4 bmse001128 6
5 bmse001128 6
6 bmse001128 6
7 bmse001128 6
8 bmse001128 6
9 bmse001128 6
10 bmse001128 6
11 bmse001128 6
12 bmse001128 6
13 bmse001128 6
14 bmse001128 6
15 bmse001128 6
16 bmse001128 6
17 bmse001128 6
18 bmse001128 6
19 bmse001128 6
20 bmse001128 6
21 bmse001128 6
22 bmse001128 6
23 bmse001128 6
24 bmse001128 6
25 bmse001128 6
26 bmse001128 6
27 bmse001128 6
28 bmse001128 6
29 bmse001128 6
30 bmse001128 6
stop_
loop_
_Spectral_transition_general_char.Spectral_transition_ID
_Spectral_transition_general_char.Intensity_val
_Spectral_transition_general_char.Measurement_method
_Spectral_transition_general_char.Entry_ID
_Spectral_transition_general_char.Spectral_peak_list_ID
1 35807.06 'absolute height' bmse001128 6
2 78476.80 'absolute height' bmse001128 6
3 64960.71 'absolute height' bmse001128 6
4 35640.67 'absolute height' bmse001128 6
5 27839.37 'absolute height' bmse001128 6
6 50247.92 'absolute height' bmse001128 6
7 49924.83 'absolute height' bmse001128 6
8 45018.07 'absolute height' bmse001128 6
9 49345.98 'absolute height' bmse001128 6
10 43812.22 'absolute height' bmse001128 6
11 88101.08 'absolute height' bmse001128 6
12 115075.42 'absolute height' bmse001128 6
13 248076.46 'absolute height' bmse001128 6
14 32041.84 'absolute height' bmse001128 6
15 38019.08 'absolute height' bmse001128 6
16 42864.26 'absolute height' bmse001128 6
17 126656.10 'absolute height' bmse001128 6
18 93836.90 'absolute height' bmse001128 6
19 250045.41 'absolute height' bmse001128 6
20 151982.05 'absolute height' bmse001128 6
21 96551.27 'absolute height' bmse001128 6
22 237794.37 'absolute height' bmse001128 6
23 176415.26 'absolute height' bmse001128 6
24 32481.88 'absolute height' bmse001128 6
25 52460.77 'absolute height' bmse001128 6
26 207765.94 'absolute height' bmse001128 6
27 180110.28 'absolute height' bmse001128 6
28 24396.27 'absolute height' bmse001128 6
29 19173.34 'absolute height' bmse001128 6
30 39120.16 'absolute height' bmse001128 6
stop_
loop_
_Spectral_transition_char.Spectral_transition_ID
_Spectral_transition_char.Spectral_dim_ID
_Spectral_transition_char.Chem_shift_val
_Spectral_transition_char.Entry_ID
_Spectral_transition_char.Spectral_peak_list_ID
1 1 125.3618 bmse001128 6
1 2 5.1004 bmse001128 6
2 1 79.0387 bmse001128 6
2 2 3.2300 bmse001128 6
3 1 50.3526 bmse001128 6
3 2 1.0467 bmse001128 6
4 1 39.4244 bmse001128 6
4 2 1.1227 bmse001128 6
5 1 36.4054 bmse001128 6
5 2 1.0122 bmse001128 6
6 1 36.4646 bmse001128 6
6 2 1.3779 bmse001128 6
7 1 35.5175 bmse001128 6
7 2 1.2206 bmse001128 6
8 1 35.7543 bmse001128 6
8 2 1.7309 bmse001128 6
9 1 30.8410 bmse001128 6
9 2 1.1780 bmse001128 6
10 1 30.7818 bmse001128 6
10 2 1.5820 bmse001128 6
11 1 30.9594 bmse001128 6
11 2 1.7011 bmse001128 6
12 1 29.6571 bmse001128 6
12 2 1.2461 bmse001128 6
13 1 27.9996 bmse001128 6
13 2 0.9994 bmse001128 6
14 1 28.1180 bmse001128 6
14 2 1.3056 bmse001128 6
15 1 27.8812 bmse001128 6
15 2 1.5778 bmse001128 6
16 1 27.8220 bmse001128 6
16 2 1.6799 bmse001128 6
17 1 26.5197 bmse001128 6
17 2 2.0413 bmse001128 6
18 1 25.6910 bmse001128 6
18 2 1.6884 bmse001128 6
19 1 24.2111 bmse001128 6
19 2 0.8718 bmse001128 6
20 1 22.7904 bmse001128 6
20 2 0.8676 bmse001128 6
21 1 20.8369 bmse001128 6
21 2 2.0116 bmse001128 6
22 1 19.0018 bmse001128 6
22 2 0.9824 bmse001128 6
23 1 18.4691 bmse001128 6
23 2 0.9101 bmse001128 6
24 1 18.2915 bmse001128 6
24 2 1.5140 bmse001128 6
25 1 18.1731 bmse001128 6
25 2 1.6799 bmse001128 6
26 1 15.6869 bmse001128 6
26 2 0.6890 bmse001128 6
27 1 15.3317 bmse001128 6
27 2 0.8123 bmse001128 6
28 1 24.8030 bmse001128 6
28 2 1.8500 bmse001128 6
29 1 24.8030 bmse001128 6
29 2 2.0371 bmse001128 6
30 1 28.1772 bmse001128 6
30 2 1.9180 bmse001128 6
stop_
save_