本数据集“水溶性稀土化合物生产工艺研发过程数据集”主要面向化学科学领域的合成与纯度表征等研究，包含三类水溶性稀土化合物（三氟甲磺酸钇、三氟甲磺酸钪、三氟甲磺酸镱）的合成工艺开发和表征。该数据集系统整合了研究构建过程中所产生的原始采集数据（生产工艺、表征结果），包括每个水溶性稀土化合物的研发过程报告和第三方检测CMA报告，为科研人员开展实验复现、结果验证、性能优化提供了完整的数据支撑。水溶性钇和钪的化合物通过核磁共振氢谱进行了表征，提供的关键信息包括化学位移、耦合常数、积分值。通过对于核磁谱图的解析，确定水溶性稀土化合物三氟甲磺酸钪、三氟甲磺酸钇的结构特征。基于核磁共振谱图中水溶性稀土化合物的特征信号的积分面积与对应产生共振峰的氟原子数之间的正比关系，利用已知纯度的标准物质（内标物），确定水溶性稀土化合物的纯度（＞98%）。采用电感耦合等离子体原子发射光谱仪对三氟甲磺酸镱中的稀土镱进行了元素定量分析，确定三氟甲磺酸镱的纯度（＞98%）。
", "ds_source": "核磁共振数据的采集过程如下：分别准确称取3毫克左右的待测样品和内标样品，用0.55 mL氘代DMSO溶解加到J-Young核磁管中，采用Bruker AV III HD 500型液态超导核磁共振谱仪，在常温条件下对样品进行19F NMR表征，平行测试两次，原始谱图数据通过MestReNova软件进行还原与处理。准确称量三氟甲磺酸镱样品，用高纯去离子水溶解，采用Thermo iCAP 7400 ICP-OES 电感耦合等离子体发射光谱仪进行镱元素的定量分析，平行测试两次。
", "ds_process_way": "核磁共振数据采用MestReNova软件进行解析，对“.mnova”格式的原始谱图文件进行处理。通过谱图拟合与峰归属分析，确定目标化合物的结构。基于核磁共振谱图中三氟甲磺酸类稀土化合物的特征信号积分面积与对应共振峰氟原子数之间的正比关系，以已知纯度的氟虫腈砜为标准物质，采用核磁定量方法计算水溶性稀土化合物的纯度，结果为大于98%。
", "ds_quality": "", "ds_acq_start_time": "2024-07-01 00:00:00", "ds_acq_end_time": null, "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": 7937329, "ds_files_count": 0, "ds_format": "*.pdf", "ds_space_res": "", "ds_time_res": "", "ds_coordinate": "无", "ds_projection": "", "ds_thumbnail": "e6ecc3fb-03bb-4ad4-8545-b8f2423f0837.png", "ds_thumb_from": 0, "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": "2026-05-20 14:57:51", "last_updated": "2026-05-20 16:07:49", "protected": false, "protected_to": null, "lang": "zh", "cstr": "", "i18n": { "en": { "title": "Dataset of Research and Development Process for Water soluble Rare Earth Compounds Production Technology", "ds_format": "*.pdf", "ds_source": "The process of collecting nuclear magnetic resonance data is as follows: accurately weigh about 3 milligrams of the test sample and the internal standard sample, dissolve them in 0.55 mL of deuterated DMSO and add them to a J-Young nuclear magnetic resonance tube. Use a Bruker AV III HD 500 liquid superconducting nuclear magnetic resonance spectrometer to characterize the samples at room temperature using 19F NMR. Conduct two parallel tests, and reduce and process the original spectral data using MestReNova software. Accurately weigh the sample of ytterbium trifluoromethanesulfonate, dissolve it in high-purity deionized water, and perform quantitative analysis of ytterbium element using Thermo iCAP 7400 ICP-OES inductively coupled plasma emission spectrometer, with two parallel tests.
", "ds_quality": "", "ds_ref_way": "", "ds_abstract": "This dataset, \"Research and Development Process Dataset for Water soluble Rare Earth Compounds Production Process,\" is mainly aimed at the synthesis and purity characterization research in the field of chemical science. It includes the development and characterization of synthesis processes for three types of water-soluble rare earth compounds (yttrium trifluoromethanesulfonate, scandium trifluoromethanesulfonate, ytterbium trifluoromethanesulfonate). This dataset system integrates the raw collected data (production process, characterization results) generated during the research construction process, including the research and development process reports of each water-soluble rare earth compound and third-party detection CMA reports, providing complete data support for researchers to carry out experimental reproduction, result verification, and performance optimization. The water-soluble compounds of yttrium and scandium were characterized by nuclear magnetic resonance hydrogen spectroscopy, providing key information including chemical shifts, coupling constants, and integral values. By analyzing the nuclear magnetic spectrum, the structural characteristics of water-soluble rare earth compounds scandium trifluoromethanesulfonate and yttrium trifluoromethanesulfonate were determined. Based on the proportional relationship between the integrated area of characteristic signals of water-soluble rare earth compounds in nuclear magnetic resonance spectra and the corresponding number of fluorine atoms that produce resonance peaks, the purity of water-soluble rare earth compounds (>98%) is determined using a standard substance (internal standard) with known purity. Inductively coupled plasma atomic emission spectrometer was used to quantitatively analyze the rare earth yttrium in ytterbium trifluoromethanesulfonate, and the purity of ytterbium trifluoromethanesulfonate was determined to be greater than 98%.
", "ds_time_res": "", "ds_acq_place": "", "ds_space_res": "", "ds_projection": "", "ds_process_way": "The nuclear magnetic resonance data was analyzed using MestReNova software, and the original spectrum files in \". nova\" format were processed. Determine the structure of the target compound through spectral fitting and peak assignment analysis. Based on the proportional relationship between the integrated area of characteristic signals of trifluoromethanesulfonic acid rare earth compounds in nuclear magnetic resonance spectra and the corresponding number of fluorine atoms in the resonance peak, the purity of water-soluble rare earth compounds was calculated using nuclear magnetic quantification method with fluorofenapyr sulfone of known purity as the standard substance, and the result was greater than 98%.
", "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": [ "稀土", "水溶性", "核磁", "电感耦合等离子体原子发射光谱" ], "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": "高伟", "email": "gw@jlu.edu.cn", "work_for": "吉林大学", "country": "中国" } ], "ds_meta_authors": [ { "true_name": "高伟", "email": "gw@jlu.edu.cn", "work_for": "吉林大学", "country": "中国" } ], "ds_managers": [ { "true_name": "高伟", "email": "gw@jlu.edu.cn", "work_for": "吉林大学", "country": "中国" } ], "category": "其他" }