本数据集源于高纯稀土有机化合物试剂结构表征与纯度分析方法研究研究工作，针对高纯稀土有机化合物试剂结构表征与纯度分析检测需求，主要采用NMR、红外光谱、XRD、GC-MS、LC-MS/MS等技术，开发高纯有机稀土试剂的定性分析方法，实现合成产物分子结构的准确鉴定。采用定量NMR、质量平衡法、热分析法、HPLC等技术，开发一系列高纯有机稀土试剂纯度及手性有机试剂光学纯度的定量分析方法；采用单因素方差分析法（F检验）和平均值一致性检验法（t检验）考察不同定量分析方法之间的差异性，为开展高纯有机稀土化合物和手性稀土有机配合物试剂的日常检验和质量控制提供了关键技术支撑。
", "ds_source": "本数据集针对高纯有机化合物试剂结构表征与纯度分析方法检测需求，开展相关研究，形成本数据集“高纯稀土有机化合物试剂结构表征与纯度分析方法研究及标准数据集”，为相关检验和质量控制提供技术支撑。以9类16种高纯稀土有机化合物和8类20种手性稀土有机配合物试剂为研究对象，采用多种仪器设备和分析方法开展分析检测，具体如下：a）结构鉴定方法研究：围绕高纯有机稀土试剂的结构和性质特点，采用NMR、红外、GC-MS、LC-MS/MS、XRD等技术，开展9类16种高纯稀土有机化合物和8类20种手性稀土有机配合物试剂结构鉴定和纯度分析方法试剂的定性分析方法研究，实现试剂分子结构的准确表征和解析。
\nb）纯度分析方法研究：①定量NMR法：选择合适的内标物、氘代试剂等，优化弛豫时间、激发脉冲宽度、谱图窗口、采集时间等测试参数，建立试剂特征官能团原子核与NMR信号峰面积之间定量关系；②质量平衡法：基于GC、HPLC、卡尔-费休法、ICP-OES、ICP-MS等手段，分别开展试剂中有机物杂质、水分和金属杂质含量的定量分析方法研究，用100%扣除上述杂质的总和得到试剂纯度；③热分析法：基于差示扫描量热法（DSC）开展试剂熔点的测试方法研究，利用Van’t Hoff模型建立试剂熔点与杂质含量的定量关系；④采用重量法、滴定法、ICP-OES、ICP-MS/MS等方法开展试剂中稀土成分含量的分析方法研究；⑤采用手性HPLC法开展手性稀土有机试剂光学纯度的分析方法研究，通过考察手性柱类型、流动相配比，优化进样量、液相流速、柱温等参数，实现手性稀土试剂外消旋体的有效分离和准确分析。⑥采用F检验和t检验考察上述分析方法间的一致性，消除系统误差，实现不同分析方法的相互支撑。
", "ds_process_way": "本数据集加工方法依据JJF 1855-2020《纯度标准物质定值计量技术规范 有机物纯度标准物质》的相关要求，结合高纯稀土有机配合物独特的分子结构与理化特性，研究系统性地采用了多种先进分析技术。基于核磁共振波谱技术，采用Bruker AV Neo 600型液态超导核磁共振谱仪，在合适的氘代试剂中对待测化合物进行1H、13C或19F谱的测试，采用MestReNova进行数据处理，根据波谱峰的化学位移判断化学结构；基于定量核磁共振波谱技（qNMR）术，采用Bruker AV Neo 600型液态超导核磁共振谱仪在合适的氘代试剂中对待测化合物进行测试，采用已知纯度的有证标准物质为内标物，计算待测化合物的试剂纯度，确保量值溯源性。基于元素分析仪法，采用德国Elementar Vario EL Cube元素分析仪对其样品进行锻烧，测定待测化合物中碳、氢、氮的含量，采用已知碳、氢、氮含量的5种化合物有证标准物质校正检测结果，确保分析结果的准确性和量值溯源性，汇总整理为PDF格式的分析方法及标准文件。基于系统的方法开发与验证工作，成功建立了一系列适用于该类高纯稀土配合物主成分的结构表征与纯度分析方法配套数据集。采用单因素方差分析法（F检验）和平均值一致性检验法（t检验）考察不同定量分析方法之间的差异性，为开展高纯有机稀土化合物和手性稀土有机配合物试剂的日常检验和质量控制提供了关键技术支撑。
", "ds_quality": "本资源来源于高纯稀土有机化合物和手性稀土有机配合物试剂结构鉴定和纯度分析方法的研究过程。基于核磁共振波谱技术，采用Bruker AV Neo 600型液态超导核磁共振谱仪，在合适的氘代试剂中对待测化合物进行1H、13C或19F谱的测试，采用MestReNova进行数据处理，根据波谱峰的化学位移判断化学结构；基于定量核磁共振波谱技（qNMR）术，采用Bruker AV Neo 600型液态超导核磁共振谱仪在合适的氘代试剂中对待测化合物进行测试，采用已知纯度的有证标准物质为内标物，计算待测化合物的试剂纯度，确保量值溯源性。基于元素分析仪法，采用德国Elementar Vario EL Cube元素分析仪对其样品进行锻烧，测定待测化合物中碳、氢、氮的含量，采用已知碳、氢、氮含量的5种化合物有证标准物质校正检测结果，确保分析结果的准确性和量值溯源性。
", "ds_acq_start_time": "2022-11-01 00:00:00", "ds_acq_end_time": "2025-12-31 00:00:00", "ds_acq_place": "", "ds_acq_lon_east": null, "ds_acq_lat_south": null, "ds_acq_lon_west": null, "ds_acq_lat_north": null, "ds_acq_alt_low": null, "ds_acq_alt_high": null, "ds_share_type": "apply-access", "ds_total_size": 164429974, "ds_files_count": 0, "ds_format": "*.pdf，*.docx", "ds_space_res": "", "ds_time_res": "", "ds_coordinate": "无", "ds_projection": "", "ds_thumbnail": "d0f9faf4-62e6-419d-b8a5-4e50d3137eca.png", "ds_thumb_from": 2, "ds_ref_way": "", "paper_ref_way": "", "ds_ref_instruction": "", "ds_from_station": "", "organization_id": "af683ce0-400b-4f2f-9242-f45f0621e11a", "ds_serv_man": "李红星", "ds_serv_phone": "0931-4967592", "ds_serv_mail": "ncdc@lzb.ac.cn", "doi_value": "", "subject_codes": [ "410" ], "quality_level": 0, "publish_time": "2026-05-25 14:57:59", "last_updated": "2026-05-25 15:04:27", "protected": false, "protected_to": null, "lang": "zh", "cstr": "11738.11.ncdc.gcxtsj.db7389.2026", "i18n": { "en": { "title": "Research on structural characterization and purity analysis methods of high-purity rare earth organic compound reagents and standard data sets", "ds_format": "*.pdf，*.docx", "ds_source": "This dataset is designed to meet the requirements of structural characterization and purity analysis methods for high-purity organic compound reagents. Relevant research has been conducted to form the \"Research and Standard Dataset for Structural Characterization and Purity Analysis Methods of High Purity Rare Earth Organic Compound Reagents\", providing technical support for related testing and quality control. Using 9 categories of 16 high-purity rare earth organic compounds and 8 categories of 20 chiral rare earth organic complex reagents as research objects, various instruments, equipment, and analytical methods were used for analysis and detection, as follows: a) Research on structural identification methods: Based on the structural and qualitative characteristics of high-purity organic rare earth reagents, NMR, infrared, GC-MS, LC-MS/MS, XRD and other technologies were used to conduct qualitative analysis methods for 9 categories of 16 high-purity rare earth organic compounds and 8 categories of 20 chiral rare earth organic complex reagents, achieving accurate characterization and analysis of reagent molecular structures.
", "ds_quality": "This resource comes from the research process of structural identification and purity analysis methods for high-purity rare earth organic compounds and chiral rare earth organic complex reagents. Based on nuclear magnetic resonance spectroscopy technology, the Bruker AV Neo 600 liquid superconducting nuclear magnetic resonance spectrometer was used to test the 1H, 13C, or 19F spectra of the test compound in a suitable deuterated reagent. MestReNova was used for data processing, and the chemical structure was determined based on the chemical shift of the spectral peaks; Based on quantitative nuclear magnetic resonance spectroscopy (qNMR), the Bruker AV Neo 600 liquid superconducting nuclear magnetic resonance spectrometer was used to test the test compound in a suitable deuterated reagent. A certified standard substance with known purity was used as the internal standard to calculate the reagent purity of the test compound and ensure traceability of the measurement value. Based on the elemental analyzer method, the German Elementar Vario EL Cube elemental analyzer was used to calcine the sample and determine the content of carbon, hydrogen, and nitrogen in the tested compound. Five certified standard substances with known carbon, hydrogen, and nitrogen contents were used to calibrate the test results, ensuring the accuracy and traceability of the analysis results.
", "ds_ref_way": "", "ds_abstract": "This dataset is derived from the research on structural characterization and purity analysis methods of high-purity rare earth organic compound reagents. In response to the detection needs of structural characterization and purity analysis of high-purity rare earth organic compound reagents, NMR, infrared spectroscopy, XRD, GC-MS, LC-MS/MS and other technologies are mainly used to develop qualitative analysis methods for high-purity organic rare earth reagents, achieving accurate identification of the molecular structure of synthesized products. Develop a series of quantitative analysis methods for the purity of high-purity organic rare earth reagents and the optical purity of chiral organic reagents using techniques such as quantitative NMR, mass balance, thermal analysis, and HPLC; The use of one-way analysis of variance (F-test) and mean consistency test (t-test) to examine the differences between different quantitative analysis methods provides key technical support for the daily inspection and quality control of high-purity organic rare earth compounds and chiral rare earth organic complex reagents.
", "ds_time_res": "", "ds_acq_place": "", "ds_space_res": "", "ds_projection": "", "ds_process_way": "The processing method of this dataset is based on the relevant requirements of JJF 1855-2020 \"Technical Specification for Quantitative Measurement of Purity Standard Substances - Organic Purity Standard Substances\", combined with the unique molecular structure and physicochemical properties of high-purity rare earth organic complexes, and systematically adopts various advanced analytical techniques. Based on nuclear magnetic resonance spectroscopy technology, the Bruker AV Neo 600 liquid superconducting nuclear magnetic resonance spectrometer was used to test the 1H, 13C, or 19F spectra of the test compound in a suitable deuterated reagent. MestReNova was used for data processing, and the chemical structure was determined based on the chemical shift of the spectral peaks; Based on quantitative nuclear magnetic resonance spectroscopy (qNMR), the Bruker AV Neo 600 liquid superconducting nuclear magnetic resonance spectrometer was used to test the test compound in a suitable deuterated reagent. A certified standard substance with known purity was used as the internal standard to calculate the reagent purity of the test compound and ensure traceability of the measurement value. Based on the elemental analyzer method, the German Elementar Vario EL Cube elemental analyzer was used to calcine the sample and determine the content of carbon, hydrogen, and nitrogen in the tested compound. Five certified standard substances with known carbon, hydrogen, and nitrogen contents were used to calibrate the test results, ensuring the accuracy and traceability of the analysis results. The analysis method and standard file were summarized and organized in PDF format. Based on the development and validation of systematic methods, a series of supporting datasets for structural characterization and purity analysis of the main components of high-purity rare earth complexes have been successfully established. The use of one-way analysis of variance (F-test) and mean consistency test (t-test) to examine the differences between different quantitative analysis methods provides key technical support for the daily inspection and quality control of high-purity organic rare earth compounds and chiral rare earth organic complex reagents.
", "ds_ref_instruction": "" } }, "submit_center_id": "ncdc", "data_level": 0, "recommendation_value": 0, "license_type": "https://creativecommons.org/licenses/by/4.0/", "doi_reg_from": "reg_local", "cstr_reg_from": "reg_local", "doi_not_reg_reason": null, "cstr_not_reg_reason": null, "is_paper_in_submitting": false, "ds_topic_tags": [ "高纯稀土有机化合物试", "定性", "定量" ], "ds_subject_tags": [ "工程与技术科学基础学科" ], "ds_class_tags": [], "ds_locus_tags": [], "ds_time_tags": [], "ds_contributors": [ { "true_name": "陈雄飞", "email": "chenxiongfei@gbtcgroup.com", "work_for": "国合通用测试评价认证股份公司", "country": "中国" }, { "true_name": "赵艳", "email": "zhaoyan@gbtcgroup.com", "work_for": "国标（北京）检验认证有限公司", "country": "中国" } ], "ds_meta_authors": [ { "true_name": "赵艳", "email": "zhaoyan@gbtcgroup.com", "work_for": "国标（北京）检验认证有限公司", "country": "中国" } ], "ds_managers": [ { "true_name": "陈雄飞", "email": "chenxiongfei@gbtcgroup.com", "work_for": "国合通用测试评价认证股份公司", "country": "中国" } ], "category": "其他" }