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MS-DIAL 4 中的脂质组图谱

A lipidome atlas in MS-DIAL 4.

机构信息

RIKEN Center for Integrative Medical Sciences, Yokohama, Japan.

RIKEN Center for Sustainable Resource Science, Yokohama, Japan.

出版信息

Nat Biotechnol. 2020 Oct;38(10):1159-1163. doi: 10.1038/s41587-020-0531-2. Epub 2020 Jun 15.

DOI:10.1038/s41587-020-0531-2
PMID:32541957
Abstract

We present Mass Spectrometry-Data Independent Analysis software version 4 (MS-DIAL 4), a comprehensive lipidome atlas with retention time, collision cross-section and tandem mass spectrometry information. We formulated mass spectral fragmentations of lipids across 117 lipid subclasses and included ion mobility tandem mass spectrometry. Using human, murine, algal and plant biological samples, we annotated and semiquantified 8,051 lipids using MS-DIAL 4 with a 1-2% estimated false discovery rate. MS-DIAL 4 helps standardize lipidomics data and discover lipid pathways.

摘要

我们介绍了质谱数据非依赖性分析软件版本 4（MS-DIAL 4），这是一个具有保留时间、碰撞截面和串联质谱信息的全面脂质组图谱。我们制定了跨越 117 个脂质亚类的脂质质谱碎裂规则，并包括了离子淌度串联质谱。使用人类、鼠类、藻类和植物生物样本，我们使用 MS-DIAL 4 注释和半定量了 8051 种脂质，估计假发现率为 1-2%。MS-DIAL 4 有助于标准化脂质组学数据并发现脂质途径。

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[2]
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[3]
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[7]
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[8]
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本文引用的文献

[1]
Deep Learning to Generate Chemical Property Libraries and Candidate Molecules for Small Molecule Identification in Complex Samples.

Anal Chem. 2020-1-21

[2]
Predicting Ion Mobility Collision Cross-Sections Using a Deep Neural Network: DeepCCS.

Anal Chem. 2019-4-1

[3]
A cheminformatics approach to characterize metabolomes in stable-isotope-labeled organisms.

Nat Methods. 2019-3-28

[4]
ISiCLE: A Quantum Chemistry Pipeline for Establishing in Silico Collision Cross Section Libraries.

Anal Chem. 2019-3-6

[5]
In plaque-mass spectrometry imaging of a bloom-forming alga during viral infection reveals a metabolic shift towards odd-chain fatty acid lipids.

Nat Microbiol. 2019-2-4

[6]
mzTab-M: A Data Standard for Sharing Quantitative Results in Mass Spectrometry Metabolomics.

Anal Chem. 2019-2-13

[7]
LipidMS: An R Package for Lipid Annotation in Untargeted Liquid Chromatography-Data Independent Acquisition-Mass Spectrometry Lipidomics.

Anal Chem. 2018-12-13

[8]
MS-based lipidomics of human blood plasma: a community-initiated position paper to develop accepted guidelines.

J Lipid Res. 2018-8-16

[9]
LipiDex: An Integrated Software Package for High-Confidence Lipid Identification.

Cell Syst. 2018-4-25

[10]
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Nat Rev Mol Cell Biol. 2018-2-7

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