Dataset to publication: ''Magnetstein: An open source tool for quantitative NMR mixture analysis robust to low resolution, distorted lineshapes and peak shifts''
收藏资源简介：
MANIQ (plugin for Mnova 14.3.1 software (Mestrelab Research, S. L., Spain)) and ACD/TP (Targeted Profiling tool for ACD/Spectrus 2020.1.1 (Advanced Chemistry Development, Inc., ACD/Labs Ontario, Toronto, ON, Canada)) project files and raw experimental NMR data to: Experiments obtained to Magnetstein with optimized parameters, Magnetstein with default parameters, ACD/TP and MANIQ. Exp. no. Problem Ingredients 1 large intensity differences<br> between peaks α-pinene<br> benzyl benzoate<br> (in CDCl<sub>3</sub>) 2 peak overlap<br> & contamination (extra peaks) imonene<br> α-pinene<br> (in CDCl<sub>3</sub>) 3 low resolution (43 MHz<br> benchtop NMR spectrometer) benzyl benzoate<br> isopropyl myristate<br> limonene<br> pinene 4 lineshape distortion<br> (shim z1 & z2) actate<br> alanine<br> creatine<br> creatinine<br> choline chloride<br> (in D<sub>2</sub>O) 5 peak position<br> mismatch<br> between library<br> and mixture<br> (different<br> temperatures) actate<br> alanine<br> creatine<br> creatinine<br> choline chloride<br> (in D<sub>2</sub>O) 6 test sample α-pinene<br> benzyl benzoate<br> (in CDCl<sub>3</sub>) 7 large intensity<br> differences<br> & peak overlap <br> benzyl benzoate<br> m-anisaldehyde<br> (in CDCl<sub>3</sub>) 8 <br> peak overlap &<br> different solvents<br> for single<br> ingredients (in CDCl<sub>3</sub>)<br> and mixture (DMSO-d<sub>6</sub>) benzyl benzoate<br> m-anisaldehyde 9 ineshape<br> distortion<br> (shim z2) actate<br> alanine<br> creatine<br> creatinine<br> choline chloride<br> (in D<sub>2</sub>O)
本数据集包含西班牙Mestrelab Research,S.L.公司Mnova 14.3.1软件的插件MANIQ，以及加拿大多伦多市安大略省Advanced Chemistry Development, Inc.（ACD/Labs）旗下ACD/Spectrus 2020.1.1的靶向表征工具ACD/TP的项目文件，同时收录原始实验核磁共振（Nuclear Magnetic Resonance, NMR）数据。所涵盖的实验分为四类：采用优化参数的Magnetstein仪器采集的实验、采用默认参数的Magnetstein仪器采集的实验、使用ACD/TP工具采集的实验，以及使用MANIQ插件采集的实验。各实验详情如下： 1. 实验编号1：实验问题为峰间强度差异显著；实验成分为α-蒎烯、苯甲酸苄酯（溶剂为CDCl₃） 2. 实验编号2：实验问题为峰重叠与杂质干扰（存在额外峰）；实验成分为柠檬烯、α-蒎烯（溶剂为CDCl₃） 3. 实验编号3：实验问题为分辨率偏低（采用43 MHz台式核磁共振波谱仪）；实验成分为苯甲酸苄酯、肉豆蔻酸异丙酯、柠檬烯、蒎烯 4. 实验编号4：实验问题为峰形畸变（匀场z1与z2轴异常）；实验成分为乳酸盐、丙氨酸、肌酸、肌酐、氯化胆碱（溶剂为D₂O） 5. 实验编号5：实验问题为库谱峰位与混合物峰位不匹配（实验温度存在差异）；实验成分为乳酸盐、丙氨酸、肌酸、肌酐、氯化胆碱（溶剂为D₂O） 6. 实验编号6：实验类型为测试样本；实验成分为α-蒎烯、苯甲酸苄酯（溶剂为CDCl₃） 7. 实验编号7：实验问题为峰强度差异显著且存在峰重叠；实验成分为苯甲酸苄酯、间茴香醛（溶剂为CDCl₃） 8. 实验编号8：实验问题为峰重叠且单组分与混合物使用不同溶剂（单组分溶剂为CDCl₃，混合物溶剂为DMSO-d₆）；实验成分为苯甲酸苄酯、间茴香醛 9. 实验编号9：实验问题为峰形畸变（匀场z2轴异常）；实验成分为乳酸盐、丙氨酸、肌酸、肌酐、氯化胆碱（溶剂为D₂O）
