scholarly journals A structural examination and collision cross section database for over 500 metabolites and xenobiotics using drift tube ion mobility spectrometry

2017 ◽  
Vol 8 (11) ◽  
pp. 7724-7736 ◽  
Author(s):  
Xueyun Zheng ◽  
Noor A. Aly ◽  
Yuxuan Zhou ◽  
Kevin T. Dupuis ◽  
Aivett Bilbao ◽  
...  
Keyword(s):  
Cross Section ◽  
Ion Mobility Spectrometry ◽  
Ion Mobility ◽  
Drift Tube ◽  
Collision Cross Section ◽  
Structural Examination

DTIMS collision cross section database for metabolites and xenobiotics.

scholarly journals Modular calibrant sets for the structural analysis of nucleic acids by ion mobility spectrometry mass spectrometry

The Analyst ◽  
2016 ◽  
Vol 141 (13) ◽  
pp. 4084-4099 ◽  
Author(s):  
Jennifer L. Lippens ◽  
Srivathsan V. Ranganathan ◽  
Rebecca J. D'Esposito ◽  
Daniele Fabris
Keyword(s):  
Mass Spectrometry ◽  
Nucleic Acid ◽  
Structural Analysis ◽  
Nucleic Acids ◽  
Cross Section ◽  
Ion Mobility Spectrometry ◽  
Ion Mobility ◽  
Collision Cross Section ◽  
Calibration Curves

This study explored the use of modular nucleic acid (NA) standards to generate calibration curves capable of translating primary ion mobility readouts into corresponding collision cross section (CCS) data.

scholarly journals Sequence-specific model for predicting peptide collision cross-section values in proteomic ion mobility spectrometry

2020 ◽  
Author(s):  
Chih-Hsiang Chang ◽  
Darien Yeung ◽  
Victor Spicer ◽  
Oleg Krokhin ◽  
Yasushi Ishihama
Keyword(s):  
Cross Section ◽  
Ion Mobility Spectrometry ◽  
Ion Mobility ◽  
Collision Cross Section ◽  
Specific Model ◽  
Peptide Sequence ◽  
Preferential Formation ◽  
Charge Solvation ◽  
Peptide Helicity ◽  
Peptide Charge

ABSTRACTThe contribution of peptide amino-acid sequence to collision cross-section values (CCS) has been investigated using a dataset of ∼134,000 peptides of four different charge states (1+ to 4+). The migration data was acquired using a two-dimensional LC/trapped ion mobility spectrometry/quadrupole/time-of-flight MS analysis of HeLa cell digests created using 7 different proteases and was converted to CCS values. Following the previously reported modeling approaches using intrinsic size parameters (ISP), we extended this methodology to encode the position of individual residues within a peptide sequence. A generalized prediction model was built by dividing the dataset into 8 groups (four charges for both tryptic/non-tryptic peptides). Position dependent ISPs were independently optimized for the eight subsets of peptides, resulting in prediction accuracy of ∼0.981 for the entire population of peptides. We find that ion mobility is strongly affected by the peptide’s ability to solvate the positively charged sites. Internal positioning of polar residues and proline leads to decreased CCS values as they improve charge solvation; conversely, this ability decreases with increasing peptide charge due to electrostatic repulsion. Furthermore, higher helical propensity and peptide hydrophobicity result in preferential formation of extended structures with higher than predicted CCS values. Finally, acidic/basic residues exhibit position dependent ISP behaviour consistent with electrostatic interaction with the peptide macro-dipole, which affects the peptide helicity.

Interlaboratory and Interplatform Study of Steroids Collision Cross Section by Traveling Wave Ion Mobility Spectrometry

2020 ◽  
Vol 92 (7) ◽  
pp. 5013-5022 ◽  
Author(s):  
Maykel Hernández-Mesa ◽  
Valentina D’Atri ◽  
Gitte Barknowitz ◽  
Mathieu Fanuel ◽  
Julian Pezzatti ◽  
...  
Keyword(s):  
Cross Section ◽  
Ion Mobility Spectrometry ◽  
Ion Mobility ◽  
Traveling Wave ◽  
Collision Cross Section ◽  
Traveling Wave Ion Mobility

scholarly journals Differentiation of Polyamide 6, 6.6, and 12 Contaminations in Polyolefin-Recyclates Using HPLC Coupled to Drift-Tube Ion- Mobility Quadrupole Time-of-Flight Mass Spectrometry

Polymers ◽  
2021 ◽  
Vol 13 (12) ◽  
pp. 2032
Author(s):  
Andrea Schweighuber ◽  
Jörg Fischer ◽  
Wolfgang Buchberger
Keyword(s):  
Cross Section ◽  
Ion Mobility ◽  
Drift Tube ◽  
Collision Cross Section ◽  
Polyamide 6 ◽  
Flight Mass Spectrometry ◽  
Marker Compounds ◽  
A Current

Recycling is a current hot topic with a focus especially on plastics. The quality of such plastic recyclates is of utmost importance for further processing because impurities lead to a reduction thereof. Contaminations originating from other polymers are highly problematic due to their immiscibility with the recyclate, leading to possible product failures. Therefore, methods for the determination of polymer impurities in recyclates should be investigated. In this paper, an approach for the identification of three different polyamide grades (polyamide 6, 6.6, and 12) is presented, applicable for the analysis of polyolefin-recyclates. An HPLC equipped with a drift-tube ion-mobility QTOF-MS was used for the identification and differentiation of compounds originating from the polyamides, which were then used as markers. These marker compounds are specific for each type and can be identified by their corresponding value of the collision cross section (CCS). After a simple sample preparation, all three types of polyamides were identified within one measurement. In particular, the problematic differentiation of polyamide 6 and 6.6 was easily made possible.

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