ChrisTho/mol2ms_enveda
收藏Hugging Face2024-10-14 更新2024-12-14 收录
下载链接：
https://hf-mirror.com/datasets/ChrisTho/mol2ms_enveda
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资源简介：
该数据集包含质谱分析相关的数据，主要特征包括前体离子的质荷比、电荷、质荷比序列、强度序列、碰撞能量、仪器类型、是否为计算机模拟数据、SMILES表示、加合物和化合物类别。数据集被分为训练集、测试集和验证集，分别包含747796、207722和83089个样本。
This dataset contains data related to mass spectrometry analysis, with key features including precursor ion m/z, charge, m/z sequence, intensity sequence, collision energy, instrument type, whether the data is in silico, SMILES representation, adduct, and compound class. The dataset is divided into training, test, and validation sets, containing 747796, 207722, and 83089 samples respectively.
提供机构：
ChrisTho
