Dataset Information

LIQUID: an-open source software for identifying lipids in LC-MS/MS-based lipidomics data.

ABSTRACT:

Summary

We introduce an open-source software, LIQUID, for semi-automated processing and visualization of LC-MS/MS-based lipidomics data. LIQUID provides users with the capability to process high throughput data and contains a customizable target library and scoring model per project needs. The graphical user interface provides visualization of multiple lines of spectral evidence for each lipid identification, allowing rapid examination of data for making confident identifications of lipid molecular species. LIQUID was compared to other freely available software commonly used to identify lipids and other small molecules (e.g. CFM-ID, MetFrag, GNPS, LipidBlast and MS-DIAL), and was found to have a faster processing time to arrive at a higher number of validated lipid identifications.

Availability and implementation

LIQUID is available at http://github.com/PNNL-Comp-Mass-Spec/LIQUID .

Contact

jennifer.kyle@pnnl.gov or thomas.metz@pnnl.gov.

Supplementary information

Supplementary data are available at Bioinformatics online.

SUBMITTER: Kyle JE

PROVIDER: S-EPMC5860051 | biostudies-literature | 2017 Jun

REPOSITORIES: biostudies-literature

ACCESS DATA

Publications

LIQUID: an-open source software for identifying lipids in LC-MS/MS-based lipidomics data.

Kyle Jennifer E JE Crowell Kevin L KL Casey Cameron P CP Fujimoto Grant M GM Kim Sangtae S Dautel Sydney E SE Smith Richard D RD Payne Samuel H SH Metz Thomas O TO

Bioinformatics (Oxford, England) 20170601 11

<h4>Summary</h4>We introduce an open-source software, LIQUID, for semi-automated processing and visualization of LC-MS/MS-based lipidomics data. LIQUID provides users with the capability to process high throughput data and contains a customizable target library and scoring model per project needs. The graphical user interface provides visualization of multiple lines of spectral evidence for each lipid identification, allowing rapid examination of data for making confident identifications of lipi ...[more]

PMID: 28158427

Similar Datasets

Project description:BACKGROUND: Mass Spectrometry coupled to Liquid Chromatography (LC-MS) is commonly used to analyze the protein content of biological samples in large scale studies. The data resulting from an LC-MS experiment is huge, highly complex and noisy. Accordingly, it has sparked new developments in Bioinformatics, especially in the fields of algorithm development, statistics and software engineering. In a quantitative label-free mass spectrometry experiment, crucial steps are the detection of peptide features in the mass spectra and the alignment of samples by correcting for shifts in retention time. At the moment, it is difficult to compare the plethora of algorithms for these tasks. So far, curated benchmark data exists only for peptide identification algorithms but no data that represents a ground truth for the evaluation of feature detection, alignment and filtering algorithms. RESULTS: We present LC-MSsim, a simulation software for LC-ESI-MS experiments. It simulates ESI spectra on the MS level. It reads a list of proteins from a FASTA file and digests the protein mixture using a user-defined enzyme. The software creates an LC-MS data set using a predictor for the retention time of the peptides and a model for peak shapes and elution profiles of the mass spectral peaks. Our software also offers the possibility to add contaminants, to change the background noise level and includes a model for the detectability of peptides in mass spectra. After the simulation, LC-MSsim writes the simulated data to mzData, a public XML format. The software also stores the positions (monoisotopic m/z and retention time) and ion counts of the simulated ions in separate files. CONCLUSION: LC-MSsim generates simulated LC-MS data sets and incorporates models for peak shapes and contaminations. Algorithm developers can match the results of feature detection and alignment algorithms against the simulated ion lists and meaningful error rates can be computed. We anticipate that LC-MSsim will be useful to the wider community to perform benchmark studies and comparisons between computational tools.

Dataset Information

LIQUID: an-open source software for identifying lipids in LC-MS/MS-based lipidomics data.

Summary

Availability and implementation

Contact

Supplementary information

Publications

LIQUID: an-open source software for identifying lipids in LC-MS/MS-based lipidomics data.

Similar Datasets

OmicsDI is part of the ELIXIR infrastructure

Tweets