Lipid Data Analyzer (LDA) logo

Lipid Data Analyzer (LDA)

Extendable chromatographic-based DDA data processing tool for untargeted mass spectrometry supporting the detection of novel lipid species

Description

LDA provides high‑throughput accurate lipid quantification and identification for LC-MS data, as well as specific structural annotation of lipid species using MSn spectra acquired in data-dependent mode. Specificity for MS based identification is increased by automatically removing isotopic peaks, and by taking the isotopic intensity pattern into account. MS/MS based identification relies on decision rule sets, which are a reflection of an MSn interpretation process by a trained expert. LDA is MS platform independent and easily extendable to additional lipid subclasses and adducts. For quantification, the high accuracy of chromatographic peak integration is achieved by an algorithm that detects peak borders in both the m/z and retention time dimensions. Depending on the resolution of the MS platform, this algorithm can differentiate closely eluting isobaric species and even isotopologues in tracing experiments.

Technical Information

Publications:
PMID 34600364,
PMID:29058722,
PMID:33003696,
PMID:32578539,
PMID:21169379
Programming languages:
Java
Platforms:
Windows,
Linux,
MacOS
Output formats:
TSV,
Excel,
mzTab-M,
rdb
Input formats:
mzML,
mzXML,
.d(Agilent),
.d(Bruker),
.wiff(SCIEX),
.wiff.scan(SCIEX),
.raw(Thermo),
.raw(Waters)
Desktop client:
Yes
CLI:
Yes
GUI:
Yes
License:
GPL (academic and commercial)
Web platform:
No

Tasks

4.2) Data dependent acquisition (DDA)
Other features:
3D spectra visualization
Batch processing:
Yes
Correction for in source fragments:
No
Support multiple adducts:
Yes
Spectra annotation:
Yes
Scores:
No scoring: unambiguous assignments are indicated in green, and ambiguous assignments (which may be co-eluting isobaric/isomeric species of other subclasses) are indicated in yellow or orange
Algorithms:
MS1 accuracy and isotopic pattern check, MSn rule-based assignment
Requirements:
Customizable Excel mass lists and rule sets consisting of rules for the definition of fragments, their intensity relations, and rules for differentiating between potential isomeric/isobaric candidates; rule sets can be used for lipid class verification (head group), FA/LCB chain annotation and sn-position assignment
Decision rules:
Yes
Spectra matching:
No
LC-MS and LC-MS/MS:
Yes
Shotgun MS/MS:
No
4.1) Full MS (HRAM LC-MS)
4.5) Identification of oxidized lipids
5) Lipid quantification from untargeted lipidomics datasets (HRAM MS, DDA, DIA)
6) Analysis and visualization of lipidomics data