Supporting data for manuscript describing Slice and Dice method to measure NMR relaxation with nested experiments

This is a supporting dataset for the manuscript "Slice and Dice: Nested Spin-lattice Relaxation Measurements" by W. Trent Franks, Jacqueline Tognetti and Józef R. Lewandowski. <strong>NMR_data.zip : </strong>Raw NMR data in the Bruker format for the experiments presented in the manuscript. The file expands to a directory called "Raw NMR Data" that contains: ReadMe_NMR_data.txt - describing the datasets included in the file. Record 1: ¹³C^{\(^\alpha\)} individual experiment. Pulse program name: hRCH_CT1 Record 2: ¹³C' individual experiment. Pulse program name: hCOcaH_SP_T1 Record 3: ¹⁵N individual experiment. Pulse program name: hRNH_NT1b Record 10: ¹³C\(^\alpha\) + ¹³C' + ¹⁵N Slice &amp; Dice experiment. Pulse program name: hR[COca,Ca,N]Ha_T10818 corresponding to the final sequence: hR[N,COca,Ca]HR_T1 <strong>Pulse_program.zip</strong>: The pulse program and include file for the Slice and Dice experiment described in the manuscript. The pulse program in Bruker format (war.hR[COca,Ca,N]H_T1 - this is a text file that can be opened with any text editor) was tested on a Bruker Avance III HD console. Both the pulse program file, war.hR[COca,Ca,N]H_T1, and include file, HCN_defs.incl, need to be placed in the pulse program directory (/opt/topspinXX/exp/stan/nmr/lists/pp/user where XX is replaced with the version of Topspin). The file expands to a directory "Pulse_program_incl" that contains: war.hR[COca,Ca,N]H_T1 - pulse program HCN_defs.incl - include file ReadMe_SliceDice_pp.txt - details on how to set up the experiment. <strong>HowToProcessSliceAndDice.pdf</strong> : Instructions on how to process Slice and Dice experiment in Topspin. <strong>MultiR1list.zip: </strong>A program written in Python 3 required to calculate delay lists for the nested experiment to be included in the pulse program. The file expands to a directory MultiT1list directory that contains: MultiT1list.py - the program ReadMe_MultiT1list.txt - instructions on how to use the program <strong>SNDProcguide.py.zip</strong>: A program written in Python 2 (SNDProcguideV2.py), which generates macro for processing and sorting 2D planes in Topspin. The script also provides some tips on setting parameters for different 2Ds and sorted lists of relaxation delays. Example output of the script is also included. The parameters in the script are set for the supplied example data. <strong>HowToProcessSliceAndDice.mp4</strong> - a video working through an example of processing Slice and Dice data.本数据集为W. Trent Franks、Jacqueline Tognetti与Józef R. Lewandowski所著论文《Slice and Dice: Nested Spin-lattice Relaxation Measurements》的配套支撑数据集。 NMR_data.zip：存储论文所述实验的布鲁克（Bruker）格式原始核磁共振（Nuclear Magnetic Resonance, NMR）数据。解压后将生成名为“Raw NMR Data”的目录，内含以下文件与记录： - ReadMe_NMR_data.txt：用于说明本压缩包包含的数据集详情 - 记录1：¹³Cᵅ单独实验，脉冲程序名称为hRCH_CT1 - 记录2：¹³C'单独实验，脉冲程序名称为hCOcaH_SP_T1 - 记录3：¹⁵N单独实验，脉冲程序名称为hRNH_NT1b - 记录10：¹³Cᵅ + ¹³C' + ¹⁵N Slice & Dice实验，脉冲程序名称为hR[COca,Ca,N]Ha_T10818，对应最终序列为hR[N,COca,Ca]HR_T1 Pulse_program.zip：包含本论文所述Slice and Dice实验的脉冲程序与包含文件。该脉冲程序为布鲁克（Bruker）格式的文本文件（文件名为war.hR[COca,Ca,N]H_T1，可通过任意文本编辑器打开），已在布鲁克Avance III HD控制台完成适配测试。需将脉冲程序文件war.hR[COca,Ca,N]H_T1与包含文件HCN_defs.incl一同放置于脉冲程序目录（路径为/opt/topspinXX/exp/stan/nmr/lists/pp/user，其中XX需替换为当前使用的Topspin版本号）。解压后将生成名为“Pulse_program_incl”的目录，内含以下文件： war.hR[COca,Ca,N]H_T1：脉冲程序文件 HCN_defs.incl：包含文件 ReadMe_SliceDice_pp.txt：实验搭建详细说明文档 HowToProcessSliceAndDice.pdf：用于指导在Topspin软件中处理Slice and Dice实验数据的操作指南。 MultiR1list.zip：用于为嵌套实验生成延迟列表并集成至脉冲程序的Python 3程序。解压后将生成名为MultiT1list的目录，内含以下文件： MultiT1list.py：程序本体 ReadMe_MultiT1list.txt：程序使用说明文档 SNDProcguide.py.zip：用于生成处理与排序Topspin中二维平面宏的Python 2程序（SNDProcguideV2.py）。该脚本可提供不同二维实验的参数设置建议与弛豫延迟排序列表，压缩包中附带了该脚本的示例输出，且脚本内置参数已针对本次提供的示例数据完成配置。 HowToProcessSliceAndDice.mp4：演示如何处理Slice and Dice实验数据的操作教学视频。