Experimental data, parameters, pulse sequence and macros for PSYCHE pure shift 2D J spectroscopy Pulse sequence [\psglib]: kp_2dj_ifPSYCHE_27_published.c ===================================================================================================== VnmrJ macros [\maclib]: kp_if2djproc_v6: macro to reconstruct pure shift data set from raw data (for manual post-acquisition processing) kp_if2djproc_v6au: macro to reconstruct pure shift data set from raw data (this version can be executed in a queue of experiments using wexp or wdone parameters when acquisitions have been started by au('wait') ) kp2_psyche2: creates the psyche shapes for experiments that use the 2nd ZQS filter (Gzqfilt='yy') kp2_zqf1: creates the wurst shape for the 1st ZQS element kp2_zqf2: creates the wurst shapes for the 2nd ZQS element ===================================================================================================== VnmrJ wave definitions [\wavelib\inversion]: psyche Wave definition file, which needs to be copied to /vnmr/wavelib/inversion. ===================================================================================================== Experimental Data [\data]: Each *.fid directory contains standard Varian/Agilent data, which were collected using VNMRS console and VnmrJ4.0A. Additionally, there are subfolders \psglib and \shapelib which contains the pulse sequence and all shape files which were used when data was collected. A) estradiol in dmso-d6 1) standard proton: 01_estradiol_2015-08-01_v500_s2pul_dmso_25C_3ax2_01.fid 2) classic 2DJ data: 11_estradiol_OVERNIGHT_ref-2dj_new-sw2_ni2-128_2015-08-09_v500_kp_2dj_ifPSYCHE_16_dmso_25C_3ax2_01.fid 3) pure absorption, pure shift 2DJ raw data: 08_estradiol_2dj-PSYCHE-3D_ZQF-yy-raw_2016-12-02_v500_kp_2dj_ifPSYCHE_27_dmso_25C_3ax2_01.fid 4) pure absorption, pure shift 2DJ reconstructed pure shift data: 09_estradiol_2dj-PSYCHE-3D_ZQF-yy-proc_2016-12-02_v500_kp_2dj_ifPSYCHE_27_dmso_25C_3ax2_01.fid B) amikacin in d2o 1) standard proton: 01_amikacin_H1_2015-08-13_v500_s2pul_d2o_25C_3ax2_01.fid 2) classic 2DJ data: 05_amikacin_ref-2dj_high-res_2015-08-15_v500_kp_2dj_ifPSYCHE_16_d2o_25C_3ax2_01.fid 3) pure absorption, pure shift 2DJ raw data: 11_amikacin_2dj-PSYCHE-3D_ZQF-yy-raw_2016-12-04_v500_kp_2dj_ifPSYCHE_27_d2o_25C_3ax2_01.fid 4) pure absorption, pure shift 2DJ reconstructed pure shift data: 12_amikacin_2dj-PSYCHE-3D_ZQF-yy-proc_2016-12-04_v500_kp_2dj_ifPSYCHE_27_d2o_25C_3ax2_01.fid C) methanol (and 2-bromo-thiophene which is not shown in the paper) in dmso-d6 1) raw data without any of the ZQS elements ("nn"): 04_AX3_AMX_CH3OH_2Br-thiophene_PS-2DJ-3D_ZQF-nn_single-sweep-raw_2016-11-28_v500_kp_2dj_ifPSYCHE_27_dmso_25C_3ax2_01.fid 2) reconstructed pure shift data without any of the ZQS elements ("nn"): 05_AX3_AMX_CH3OH_2Br-thiophene_PS-2DJ-3D_ZQF-nn_single-sweep-proc_2016-11-28_v500_kp_2dj_ifPSYCHE_27_dmso_25C_3ax2_01.fid 3) raw data without any of the ZQS elements ("ny"): 10_AX3_AMX_CH3OH_2Br-thiophene_PS-2DJ-3D_ZQF-ny_single-sweep-raw_2016-11-29_v500_kp_2dj_ifPSYCHE_27_dmso_25C_3ax2_01.fid 4) reconstructed pure shift data without any of the ZQS elements ("ny"): 11_AX3_AMX_CH3OH_2Br-thiophene_PS-2DJ-3D_ZQF-ny_single-sweep-proc_2016-11-29_v500_kp_2dj_ifPSYCHE_27_dmso_25C_3ax2_01.fid 5) raw data without any of the ZQS elements ("yn"): 08_AX3_AMX_CH3OH_2Br-thiophene_PS-2DJ-3D_ZQF-yn_single-sweep-raw_2016-11-28_v500_kp_2dj_ifPSYCHE_27_dmso_25C_3ax2_01.fid 6) reconstructed pure shift data without any of the ZQS elements ("yn"): 09_AX3_AMX_CH3OH_2Br-thiophene_PS-2DJ-3D_ZQF-yn_single-sweep-proc_2016-11-28_v500_kp_2dj_ifPSYCHE_27_dmso_25C_3ax2_01.fid 7) raw data without any of the ZQS elements ("yy"): 02_AX3_AMX_CH3OH_2Br-thiophene_PS-2DJ-3D_ZQF-yy_single-sweep-raw_2016-11-27_v500_kp_2dj_ifPSYCHE_27_dmso_25C_3ax2_01.fid 8) reconstructed pure shift data without any of the ZQS elements ("yy"): 03_AX3_AMX_CH3OH_2Br-thiophene_PS-2DJ-3D_ZQF-yy_single-sweep-proc_2016-11-27_v500_kp_2dj_ifPSYCHE_27_dmso_25C_3ax2_01.fid ===================================================================================================== Pulse sequence [\psglib]: kp_2dj_ifPSYCHE_27_published.c ===================================================================================================== VnmrJ macros [\maclib]: kp_if2djproc_v6: macro to reconstruct pure shift data set from raw data (for manual post-acquisition processing) kp_if2djproc_v6au: macro to reconstruct pure shift data set from raw data (this version can be executed in a queue of experiments using wexp or wdone parameters when acquisitions have been started by au('wait') ) kp2_psyche2: creates the psyche shapes for experiments that use the 2nd ZQS filter (Gzqfilt='yy') kp2_zqf1: creates the wurst shape for the 1st ZQS element kp2_zqf2: creates the wurst shapes for the 2nd ZQS element ===================================================================================================== VnmrJ wave definitions [\wavelib\inversion]: psyche Wave definition file, which needs to be copied to /vnmr/wavelib/inversion. ===================================================================================================== Experimental Data [\data]: Each *.fid directory contains standard Varian/Agilent data, which were collected using VNMRS console and VnmrJ4.0A. Additionally, there are subfolders \psglib and \shapelib which contains the pulse sequence and all shape files which were used when data was collected. A) estradiol in dmso-d6 1) standard proton: 01_estradiol_2015-08-01_v500_s2pul_dmso_25C_3ax2_01.fid 2) classic 2DJ data: 11_estradiol_OVERNIGHT_ref-2dj_new-sw2_ni2-128_2015-08-09_v500_kp_2dj_ifPSYCHE_16_dmso_25C_3ax2_01.fid 3) pure absorption, pure shift 2DJ raw data: 08_estradiol_2dj-PSYCHE-3D_ZQF-yy-raw_2016-12-02_v500_kp_2dj_ifPSYCHE_27_dmso_25C_3ax2_01.fid 4) pure absorption, pure shift 2DJ reconstructed pure shift data: 09_estradiol_2dj-PSYCHE-3D_ZQF-yy-proc_2016-12-02_v500_kp_2dj_ifPSYCHE_27_dmso_25C_3ax2_01.fid B) amikacin in d2o 1) standard proton: 01_amikacin_H1_2015-08-13_v500_s2pul_d2o_25C_3ax2_01.fid 2) classic 2DJ data: 05_amikacin_ref-2dj_high-res_2015-08-15_v500_kp_2dj_ifPSYCHE_16_d2o_25C_3ax2_01.fid 3) pure absorption, pure shift 2DJ raw data: 11_amikacin_2dj-PSYCHE-3D_ZQF-yy-raw_2016-12-04_v500_kp_2dj_ifPSYCHE_27_d2o_25C_3ax2_01.fid 4) pure absorption, pure shift 2DJ reconstructed pure shift data: 12_amikacin_2dj-PSYCHE-3D_ZQF-yy-proc_2016-12-04_v500_kp_2dj_ifPSYCHE_27_d2o_25C_3ax2_01.fid C) methanol (and 2-bromo-thiophene which is not shown in the paper) in dmso-d6 1) raw data without any of the ZQS elements ("nn"): 04_AX3_AMX_CH3OH_2Br-thiophene_PS-2DJ-3D_ZQF-nn_single-sweep-raw_2016-11-28_v500_kp_2dj_ifPSYCHE_27_dmso_25C_3ax2_01.fid 2) reconstructed pure shift data without any of the ZQS elements ("nn"): 05_AX3_AMX_CH3OH_2Br-thiophene_PS-2DJ-3D_ZQF-nn_single-sweep-proc_2016-11-28_v500_kp_2dj_ifPSYCHE_27_dmso_25C_3ax2_01.fid 3) raw data without any of the ZQS elements ("ny"): 10_AX3_AMX_CH3OH_2Br-thiophene_PS-2DJ-3D_ZQF-ny_single-sweep-raw_2016-11-29_v500_kp_2dj_ifPSYCHE_27_dmso_25C_3ax2_01.fid 4) reconstructed pure shift data without any of the ZQS elements ("ny"): 11_AX3_AMX_CH3OH_2Br-thiophene_PS-2DJ-3D_ZQF-ny_single-sweep-proc_2016-11-29_v500_kp_2dj_ifPSYCHE_27_dmso_25C_3ax2_01.fid 5) raw data without any of the ZQS elements ("yn"): 08_AX3_AMX_CH3OH_2Br-thiophene_PS-2DJ-3D_ZQF-yn_single-sweep-raw_2016-11-28_v500_kp_2dj_ifPSYCHE_27_dmso_25C_3ax2_01.fid 6) reconstructed pure shift data without any of the ZQS elements ("yn"): 09_AX3_AMX_CH3OH_2Br-thiophene_PS-2DJ-3D_ZQF-yn_single-sweep-proc_2016-11-28_v500_kp_2dj_ifPSYCHE_27_dmso_25C_3ax2_01.fid 7) raw data without any of the ZQS elements ("yy"): 02_AX3_AMX_CH3OH_2Br-thiophene_PS-2DJ-3D_ZQF-yy_single-sweep-raw_2016-11-27_v500_kp_2dj_ifPSYCHE_27_dmso_25C_3ax2_01.fid 8) reconstructed pure shift data without any of the ZQS elements ("yy"): 03_AX3_AMX_CH3OH_2Br-thiophene_PS-2DJ-3D_ZQF-yy_single-sweep-proc_2016-11-27_v500_kp_2dj_ifPSYCHE_27_dmso_25C_3ax2_01.fid ====================================================================================================
