PIXiE: an algorithm for automated ion mobility arrival time extraction and collision cross section calculation using global data association.

ABSTRACT:

Motivation

Drift tube ion mobility spectrometry coupled with mass spectrometry (DTIMS-MS) is increasingly implemented in high throughput omics workflows, and new informatics approaches are necessary for processing the associated data. To automatically extract arrival times for molecules measured by DTIMS at multiple electric fields and compute their associated collisional cross sections (CCS), we created the PNNL Ion Mobility Cross Section Extractor (PIXiE). The primary application presented for this algorithm is the extraction of data that can then be used to create a reference library of experimental CCS values for use in high throughput omics analyses.

Results

We demonstrate the utility of this approach by automatically extracting arrival times and calculating the associa

SUBMITTER: Ma J 

PROVIDER: S-EPMC5860068 | biostudies-literature | 2017 Sep

REPOSITORIES: biostudies-literature