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Demo datasets for AutoCCS: Automated collision cross section calculation software for ion mobility spectrometry-mass spectrometry

ABSTRACT: Agilent Tunemix samples analyzed on three IMS-MS platforms with nitrogen gas: 1) stepped-field drift tube IMS-MS, 2) single-field drift tube IMS-MS, and 3) SLIM-based IMS-MS. Also, tetraalkylammonium (TAA) salt samples analyzed with SLIM-based IMS-MS using helium gas.

INSTRUMENT(S): RapidFire 365 coupled with Agilent 6560 Ion Mobility QTOF, SLIM TWIMS-MS coupled with Agilent 6224 TOF, In-house built IMS-MS with Agilent 6538 QTOF MS

ORGANISM(S): Unclassified Sequences (ncbitaxon:12908)

SUBMITTER: Thomas Metz

PROVIDER: MSV000085979 | MassIVE | Wed Aug 19 14:23:00 BST 2020

REPOSITORIES: MassIVE

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AutoCCS: automated collision cross-section calculation software for ion mobility spectrometry-mass spectrometry.

Lee Joon-Yong JY Bilbao Aivett A Conant Christopher R CR Bloodsworth Kent J KJ Orton Daniel J DJ Zhou Mowei M Wilson Jesse W JW Zheng Xueyun X Webb Ian K IK Li Ailin A Hixson Kim K KK Fjeldsted John C JC Ibrahim Yehia M YM Payne Samuel H SH Jansson Christer C Smith Richard D RD Metz Thomas O TO

Bioinformatics (Oxford, England) 20211101 22

<h4>Motivation</h4>Ion mobility spectrometry (IMS) separations are increasingly used in conjunction with mass spectrometry (MS) for separation and characterization of ionized molecular species. Information obtained from IMS measurements includes the ion's collision cross section (CCS), which reflects its size and structure and constitutes a descriptor for distinguishing similar species in mixtures that cannot be separated using conventional approaches. Incorporating CCS into MS-based workflows c ...[more]

PMID: 34145874

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