Dataset Information

Lipid Data Analyzer: Decision rule set development by lipid standards of known constituent fatty acyl and/or alkyl/1-alkenyl chains and their respective sn-positions (Control experiment 1)

ABSTRACT:

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.

The basic fragment rules are based on published results. From the experimental data, the rules were adapted and extended by visual inspection of spectra. Detectable fragments, mandatory fragment derived intensity rules, and extracted decisive differences for many isobaric subclasses/adducts were all identified. In addition, intensity relationships characteristic for sn-position assignment were determined.

Control experiment 1 assays can be found in the current study MTBLS394.

Control experiment 2 assays can be found in study MTBLS391.

Control experiment 3 assays can be found in study MTBLS398.

Murine liver lipidome experiment assays can be found in study MTBLS396.

LipidBlast benchmarking assays can be found in study MTBLS397.

HCD characterization and regioisomer detection assays can be found in study MTBLS462.

INSTRUMENT(S): Orbitrap velos HCD -60 (Thermo Scientific), Orbitrap velos CID -40 (Thermo Scientific), SYNAPT G1 HDMS -40 (Waters), QTRAP 4000 -45 (AB Sciex), QTOF G6550A positive (Agilent), SYNAPT G1 HDMS -25 (Waters), Orbitrap velos CID +30 (Thermo Scientific), SYNAPT G1 HDMS +35 (Waters), Orbitrap velos CID +50 (Thermo Scientific), Orbitrap velos HCD -80 (Thermo Scientific), Orbitrap velos HCD +20 (Thermo Scientific), Orbitrap velos HCD +25 (Thermo Scientific), SYNAPT G1 HDMS -45 (Waters), SYNAPT G1 HDMS +20 (Waters), QTRAP 4000 +60 (AB Sciex), Orbitrap velos CID +70 (Thermo Scientific), Orbitrap elite positive (Thermo Scientific), Orbitrap velos HCD -40 (Thermo Scientific), QExactive positive (Thermo Scientific), SYNAPT G1 HDMS +40 (Waters), SYNAPT G1 HDMS -30 (Waters), QTRAP 4000 +45 (AB Sciex), QExactive negative (Thermo Scientific), Orbitrap velos CID -60 (Thermo Scientific), Orbitrap elite negative (Thermo Scientific), Orbitrap velos HCD +35 (Thermo Scientific), Orbitrap velos CID -50 (Thermo Scientific), SYNAPT G1 HDMS +25 (Waters), Orbitrap velos CID -30 (Thermo Scientific), Orbitrap velos HCD +30 (Thermo Scientific), Orbitrap velos HCD -70 (Thermo Scientific), QTRAP 4000 +50 (AB Sciex), Orbitrap velos CID +40 (Thermo Scientific), SYNAPT G1 HDMS -50 (Waters), SYNAPT G1 HDMS +30 (Waters), QTOF G6550A negative (Agilent), Orbitrap velos HCD +15 (Thermo Scientific), QTRAP 4000 -60 (AB Sciex), QTRAP 4000 +40 (AB Sciex), QTRAP 4000 -50 (AB Sciex), Orbitrap velos CID +60 (Thermo Scientific), QTRAP 6500 negative (AB Sciex), Orbitrap velos HCD -50 (Thermo Scientific), QTRAP 4000 +30 (AB Sciex), QTRAP 4000 -40 (AB Sciex), QTRAP 6500 positive (AB Sciex), Orbitrap velos CID -70 (Thermo Scientific), QTRAP 4000 -30 (AB Sciex)

SUBMITTER: Juergen Hartler

PROVIDER: MTBLS394 | MetaboLights | 2017-10-27

REPOSITORIES: MetaboLights

ACCESS DATA

Dataset's files

Source:

			Action	DRS
	MTBLS394	Other
	FILES	Other
	a_MTBLS394_exp1_OrbCID_N30_mass_spectrometry.txt	Txt
	a_MTBLS394_exp1_OrbCID_N40_mass_spectrometry.txt	Txt
	a_MTBLS394_exp1_OrbCID_N50_mass_spectrometry.txt	Txt

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Publications

Deciphering lipid structures based on platform-independent decision rules.

Hartler Jürgen J Triebl Alexander A Ziegl Andreas A Trötzmüller Martin M Rechberger Gerald N GN Zeleznik Oana A OA Zierler Kathrin A KA Torta Federico F Cazenave-Gassiot Amaury A Wenk Markus R MR Fauland Alexander A Wheelock Craig E CE Armando Aaron M AM Quehenberger Oswald O Zhang Qifeng Q Wakelam Michael J O MJO Haemmerle Guenter G Spener Friedrich F Köfeler Harald C HC Thallinger Gerhard G GG

Nature methods 20171023 12

We achieve automated and reliable annotation of lipid species and their molecular structures in high-throughput data from chromatography-coupled tandem mass spectrometry using decision rule sets embedded in Lipid Data Analyzer (LDA; http://genome.tugraz.at/lda2). Using various low- and high-resolution mass spectrometry instruments with several collision energies, we proved the method's platform independence. We propose that the software's reliability, flexibility, and ability to identify novel l ...[more]

PMID: 29058722

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