Automated Data Processing Workflows for Non-Expert Users of NMR Facilities

Experimental data and EasyNMR workflows for the data analysis of the paper in Magn. Reson. Chem. The file list includes Cream cheese 1H NMR data 095737-T2-Cream cheese.zip Experimental 1H T2 data from Magritek 43 MHz Cream_cheese 095737.csdf Same as above in CSDM format Cream_cheese Water T2 distribution.csdf T2 distribution for water in CSDM format Cream_cheese Water T2 fit.csdf Experimental and fitted data in CSDM format Cream_cheese_relaxation.easy EasyNMR file for the current workflow. Drop it over the left side of the web page at https://easy.csdm.dk Cream_cheese_report.pdf Report showing the figures from the optimal lambda algorithm. Histidine 15N NMR data His-444.zip Experimental 15N CP-based T1 data from 950 MHz His-444.csdf Same as above in CSDM format His T1 Nε distribution.csdf T1 distribution for Nε in CSDM format His T1 Nε fit.csdf Experimenal and fitted data for Nε in CSDM format Histidine_relaxation.easy EasyNMR file for the current workflow. Drop it over the left side of the web page at https://easy.csdm.dk Histidine_report.pdf Report showing the figures from the optimal lambda algorithm.本数据集包含发表于《Magnetic Resonance in Chemistry》（缩写：Magn. Reson. Chem.）的论文数据分析所需的实验数据与EasyNMR工作流文件，文件列表如下： ### 奶油芝士1H核磁共振数据 1. 095737-T2-Cream cheese.zip：来自Magritek公司43 MHz核磁共振波谱仪的1H T2弛豫实验数据 2. Cream_cheese 095737.csdf：采用CSDM格式存储的上述实验数据 3. Cream_cheese Water T2 distribution.csdf：采用CSDM格式存储的奶油芝士中水组分的T2分布数据 4. Cream_cheese Water T2 fit.csdf：采用CSDM格式存储的实验与拟合数据 5. Cream_cheese_relaxation.easy：对应本工作流的EasyNMR文件，可将其拖放至https://easy.csdm.dk 网页左侧区域加载 6. Cream_cheese_report.pdf：展示最优λ算法生成图表的实验报告 ### 组氨酸15N核磁共振数据 1. His-444.zip：950 MHz下采集的基于15N交叉极化（CP）的T1弛豫实验数据 2. His-444.csdf：采用CSDM格式存储的上述实验数据 3. His T1 Nε distribution.csdf：采用CSDM格式存储的组氨酸Nε位点的T1分布数据 4. His T1 Nε fit.csdf：采用CSDM格式存储的Nε位点的实验与拟合数据 5. Histidine_relaxation.easy：对应本工作流的EasyNMR文件，可将其拖放至https://easy.csdm.dk 网页左侧区域加载 6. Histidine_report.pdf：展示最优λ算法生成图表的实验报告