Cleaned and pre-processed MS/MS datset (build from all positive ionmode spectra in GNPS) - zip file

Large MS/MS dataset build from data that was obtained from GNPS (accessed on 2020-05-11): https://gnps-external.ucsd.edu/gnpslibrary/ALL_GNPS.json The data was cleaned and pre-processed using notebooks provided here: https://github.com/iomega/spec2vec_gnps_data_analysis/tree/master/notebooks 112,956 positive ionmode spectra metadata was cleaned and corrected using matchms (https://github.com/matchms/matchms) and lookup routines using PubChem 92,954 of the spectra have Smiles and InchiKey (13717 unique InchiKey in first 14 characters) Was used for the main article on Spec2Vec --> https://doi.org/10.1371/journal.pcbi.1008724本大型串联质谱（MS/MS）数据集源自全球天然产物社交分子网络（GNPS）于2020年5月11日获取的原始数据，数据源地址：https://gnps-external.ucsd.edu/gnpslibrary/ALL_GNPS.json。 本数据集已通过该仓库提供的Jupyter Notebook完成数据清洗与预处理工作，代码仓库地址：https://github.com/iomega/spec2vec_gnps_data_analysis/tree/master/notebooks。 共计112956条正离子模式质谱光谱的元数据，已通过matchms工具（https://github.com/matchms/matchms）及基于PubChem的检索流程完成清洗与修正。 其中92954条光谱包含简化分子线性输入规范（SMILES）与国际化学标识符密钥（InChIKey）信息，前14位字符的InChIKey共包含13717个唯一值。 该数据集曾用于Spec2Vec核心研究论文，对应DOI链接：https://doi.org/10.1371/journal.pcbi.1008724。