Results from lab number 5 from an LCMS inter-lab study of marine dissolved organic matter and algal extracts from analyses in May of 2021 that used both San Diego, CA seawater and laboratory cultures

Results from one participating lab in a liquid chromatography–mass spectrometry (LC-MS) inter-lab study of marine dissolved organic matter and algal extracts. These results are from lab number 5 (Kujawinski) from analyses that took place in May of 2021 that used both seawater from Ellen Browning Scripps Memorial Pier, San Diego, CA, and cultures.

The dataset from lab number 5 contains three types of files from 68 analytical runs on an Orbitrap Fusion Lumos mass spectrometer. There are three files for each run: one is a 'raw' file that is the vendor-specific format produced by the instrument, the second is an mzML file with only the MS1 peak information generated by ProteoWizard's msConvert tool, and the third type of file is an mzML file with the MS1 and MS2 peak information generated by ProteoWizard's msConvert tool. These are unprocessed data files that are available at MassIVE (http://dx.doi.org/10.25345/C5D25T) in order to allow computational analysis with the Global Natural Product Social Molecular Networking (GNPS) set of networking tools.

该数据集源自于一项关于海洋溶解有机质和藻类提取物液体色谱-质谱（LC-MS）跨实验室研究的一个参与实验室的研究成果。这些结果来自编号为5的实验室（Kujawinski），涉及2021年5月进行的分析，其中使用了来自加州圣地亚哥的Ellen Browning Scripps纪念码头和培养物中的海水。
该编号为5的实验室的数据集包含了在Orbitrap Fusion Lumos质谱仪上进行的68次分析的三种类型文件。每个分析运行包含三个文件：一个是仪器产生的供应商特定格式的'原始'文件，第二个是仅包含MS1峰信息的mzML文件，该文件由ProteoWizard的msConvert工具生成，第三个类型的文件是包含MS1和MS2峰信息的mzML文件，同样由ProteoWizard的msConvert工具生成。这些未经处理的原始数据文件可在MassIVE（http://dx.doi.org/10.25345/C5D25T）上获取，以便利用全球天然产物社会分子网络（GNPS）的联网工具进行计算分析。