Serratosa Francesc, Segura-Alabart Natàlia
Universitat Rovira i Virgili, Tarragona, Catalonia, Spain.
Data Brief. 2025 Mar 22;60:111476. doi: 10.1016/j.dib.2025.111476. eCollection 2025 Jun.
This paper presents the first important recompilation of metal-oxide nanocompounds, which is composed of three main parts: the first one includes several global properties of the nanocompounds whereas the second one includes their 3D structure, represented by the well-known XYZ format. Finally, the third part includes the structural nano QSAR named NanoFingerprint of these 3D structures. Modelling size-realistic metal-oxide nanomaterials to analyse some of their properties, such as chemical activity, solubility, or electronic structure, is a current challenge in computational and theoretical chemistry. Several nano QSAR models have been published based on global properties of these compounds, but few QSAR models also leverage their 3D structure. A general database of nanocompounds is crucial for the validation of current and future models. The global properties have been extracted from datasets published as the supporting material of papers that present new models for property prediction of metal-oxide nanocompounds [2-7]. The data has been curated, imposed the same units, formatted and given the same name per property since we realised the low generalisation on units, formats and nomenclature. Note the input parameters of the QSAR models and also the properties to be predicted have been put together as global properties in our database. Moreover, the 3D crystallographic structure has been computed through simulation computer applications of all the compounds since these structures could not be found in most of the cases. Since it is the first time that all this knowledge is compiled in a unique database, the purpose of MO-NanoDatabase is to be a reference database for prediction (chemical activity, solubility or electronic structure) of metal-oxide nanocompounds for current and future nano QSART models. Although many nanocompounds have been included, new versions of the database are not discarded if they bring substantial quantity of new nanocompounds presented in future papers.
本文首次对金属氧化物纳米化合物进行了重要的重新汇编，它由三个主要部分组成：第一部分包括纳米化合物的几个全局属性，而第二部分包括以著名的XYZ格式表示的它们的三维结构。最后，第三部分包括这些三维结构的结构纳米定量构效关系，即纳米指纹图谱。对尺寸逼真的金属氧化物纳米材料进行建模以分析它们的一些性质，如化学活性、溶解度或电子结构，是计算化学和理论化学当前面临的一个挑战。基于这些化合物的全局属性已经发表了几个纳米定量构效关系模型，但很少有定量构效关系模型也利用它们的三维结构。一个通用的纳米化合物数据库对于当前和未来模型的验证至关重要。全局属性是从作为提出金属氧化物纳米化合物性质预测新模型的论文的支持材料发表的数据集中提取的[2 - 7]。由于我们意识到在单位、格式和命名法方面的通用性较低，所以对数据进行了整理，统一了单位，进行了格式化处理，并为每个属性赋予了相同的名称。请注意，定量构效关系模型的输入参数以及要预测的属性在我们的数据库中都作为全局属性放在了一起。此外，由于在大多数情况下找不到所有化合物的三维晶体结构，所以通过模拟计算机应用程序计算了所有化合物的三维晶体结构。由于这是所有这些知识首次被汇编到一个独特的数据库中，MO - 纳米数据库的目的是成为当前和未来纳米定量构效关系模型预测金属氧化物纳米化合物（化学活性、溶解度或电子结构）的参考数据库。虽然已经包含了许多纳米化合物，但如果未来的论文带来大量新的纳米化合物，也不会放弃数据库的新版本。
