LipidMS v3.0.3: source code and example of lipidomics dataset for human serum

Source code and example dataset for LipidMS v3.0.3: a commercially available pooled human serum sample was analyzed in positive and negative detection modes and using MS1, DIA and DDA approaches. The obtained datasets were processed using LipidMS v3.0, MS-DIAL v4.80 or a combination of data pre-processing in XCMS v3.16 and lipid annotation in LipidMS v3.0. This repository contains: - Raw data for positive and negative polarities using MS scan, DIA and DDA acquisition modes. - R scripts for processing with LipidMS v3.0.3 and XCMS v3.16.1 and parameters used for processing with MS-DIAL v4.80. - Source code for LipidMS v3.0.3. - Results obtained for the 3 different softwares employed. - Tutorials for LipidMS R package and online application. - Human pooled serum analysis Raw data for positive and negative polarities using MS scan, DIA and DDA acquisition modes for a human pooled serum sample with or without the addition of 68 lipid standars Results for the data processing and annotation of the lipid standards using LipidMS 3.0, XCMS 3.16 and MS-DIAL 4.80 Results for the manual curation of the total lipid annotations provided by both LipidMS 3.0 and MS-DIAL 4.80

本资源为LipidMS v3.0.3的配套源代码与示例数据集。实验采用正、负离子检测模式，结合MS1、数据非依赖性采集（DIA）、数据依赖性采集（DDA）三种采集策略，对商业化在售混合人血清样本开展质谱分析。所得数据集分别通过LipidMS v3.0、MS-DIAL v4.80，或结合XCMS v3.16进行数据预处理与LipidMS v3.0完成脂质注释的组合流程进行处理。
本仓库包含以下内容：
- 采用MS扫描、DIA、DDA三种采集模式的正、负极性原始质谱数据；
- 用于LipidMS v3.0.3与XCMS v3.16.1数据处理的R脚本，以及MS-DIAL v4.80的处理参数；
- LipidMS v3.0.3的源代码；
- 三款分析软件的所得分析结果；
- LipidMS R包与在线应用的使用教程；
- 针对添加或未添加68种脂质标准品的混合人血清样本，采用MS扫描、DIA、DDA采集模式的正、负极性原始质谱数据；
- 采用LipidMS 3.0、XCMS 3.16与MS-DIAL 4.80对脂质标准品进行数据处理与注释的结果；
- 由LipidMS 3.0与MS-DIAL 4.80产出的全部脂质注释结果的人工手动审核结果。