Result files (ONLYSTEREO): "Joint structural annotation of small molecules using liquid chromatography retention order and tandem mass spectrometry data"

Result files associated with the publication: "<strong>Joint structural annotation of small molecules using liquid chromatography retention order and tandem mass spectrometry data</strong>" by Bach et al. The following files are included in the archive: Raw max-marginal predictions using LC-MS²Struct for all LC-MS² experiments of the ONLYSTEREO setup Averaged max-marginals for the LC-MS²Struct over all SSVM models Ranks for the ground-truth structures predicted by Only MS² and LC-MS²Struct (molecule class analysis) Instructions: clone the repository containing the experimental scripts and analysis notebooks: https://github.com/aalto-ics-kepaco/lcms2struct_exp download the archive in this repository unpack the archive in the git-repository root directory follow the instructions given in the README.md of the git-repository to reproduce the figures, etc.本数据集关联Bach等人发表的题为**《利用液相色谱保留顺序与串联质谱数据对小分子进行联合结构注释》**的学术论文。本归档内包含如下内容：针对ONLYSTEREO实验配置下所有液相色谱-串联质谱（LC-MS²）实验的LC-MS²Struct原始最大边际预测结果；基于所有结构化支持向量机（SSVM）模型的LC-MS²Struct平均最大边际预测结果；由Only MS²与LC-MS²Struct预测得到的基准真值结构的排名结果（用于分子类别分析）。 使用说明如下： 1. 克隆包含实验脚本与分析笔记的代码仓库：https://github.com/aalto-ics-kepaco/lcms2struct_exp 2. 将本归档文件下载至该代码仓库中 3. 将归档文件解压至该Git仓库的根目录下 4. 按照该Git仓库README.md文档中的操作步骤即可复现相关图表等研究成果。