Lipid Data Analyzer: Novel lipid species and identification of regio-isomeric lipid species (HCD characterization and regioisomer detection)

Lipid Data Analyzer (LDA; http://genome.tugraz.at/lda2) provides automated and reliable annotation of lipid species and their molecular structures in high-throughput data from chromatography-coupled tandem mass spectrometry using embedded rule sets. Using various low- and high-resolution mass spectrometry instruments with several collision energies, the method's platform independence is proved. The software's reliability, flexibility, and ability to identify novel lipid molecular species may now render current state-of-the-art lipid libraries obsolete. LDA identified several novel lipid molecular species and novel regio-isomeric species; we consider a lipid species as “novel” if it is neither present in LIPID MAPS Structure Database, ChEBI, CyberLipid, HMDB, nor YMDB. Where evidence relies on fragments of very small intensity, high resolution HCD mode was used for final characterization. These data are presented here (CID mode data can be found in MTBLS397 - both biological experiments for Orbitrap Velos CID). Moreover, we present in this study data showing the LDA's ability to distinguish regio-isomeric standards under certain chromatographic conditions. Control experiment 1 assays for this study can be found in the MetaboLights study MTBLS394. Control experiment 2 assays for this study can be found in the MetaboLights study MTBLS391.Control experiment 3 assays for this study can be found in the MetaboLights study MTBLS398.Murine liver lipidome experiment assays for this study can be found in the MetaboLights study MTBLS396.LipidBlast benchmarking assays for this study can be found in the MetaboLights study MTBLS397.
Linked Studies:MTBLS391 MTBLS394 MTBLS396 MTBLS397 MTBLS398

脂质数据分析器（Lipid Data Analyzer，LDA；访问地址：http://genome.tugraz.at/lda2）可借助内嵌规则集，对色谱联用串联质谱（chromatography-coupled tandem mass spectrometry）产生的高通量数据中的脂质物种及其分子结构实现自动化且可靠的注释。本工具可适配多款搭载不同碰撞能量模式的低分辨与高分辨质谱仪，验证了其平台无关性。该软件凭借其可靠性、灵活性以及新型脂质分子物种识别能力，或可使当前最先进的脂质数据库不再适用。

LDA已成功识别出多种新型脂质分子物种与新型区域异构体物种；我们将未在LIPID MAPS结构数据库、ChEBI、CyberLipid、HMDB以及YMDB中收录的脂质物种定义为"新型"。当鉴定依据仅为强度极低的碎片离子时，本研究采用高分辨HCD（高能碰撞解离，High-energy Collisional Dissociation）模式完成最终的结构表征。本研究展示了相关实验数据（碰撞诱导解离（Collision-induced dissociation，CID）模式数据可于MTBLS397中获取，该数据集包含Orbitrap Velos CID的两项生物学实验）。

此外，本研究还提供了相关数据，可证明LDA在特定色谱条件下能够区分区域异构体标准品。本研究的对照实验1检测数据可于MetaboLights数据库研究MTBLS394中获取；对照实验2检测数据可于MetaboLights数据库研究MTBLS391中获取；对照实验3检测数据可于MetaboLights数据库研究MTBLS398中获取。小鼠肝脏脂质组学实验的检测数据可于MetaboLights数据库研究MTBLS396中获取。LipidBlast基准测试的检测数据可于MetaboLights数据库研究MTBLS397中获取。

关联研究：MTBLS391、MTBLS394、MTBLS396、MTBLS397、MTBLS398