Kendrick Mass Defect Spectrum:  A Compact Visual Analysis for Ultrahigh-Resolution Broadband Mass Spectra

2001 ◽  
Vol 73 (19) ◽  
pp. 4676-4681 ◽  
Author(s):  
Christine A. Hughey ◽  
Christopher L. Hendrickson ◽  
Ryan P. Rodgers ◽  
Alan G. Marshall ◽  
Kuangnan Qian
Keyword(s):  
Mass Spectra ◽  
Visual Analysis ◽  
Mass Defect ◽  
Ultrahigh Resolution ◽  
Kendrick Mass Defect

Resolution-enhanced Kendrick mass defect plots for the data processing of mass spectra from wood and coal hydrothermal extracts

Fuel ◽  
2019 ◽  
Vol 235 ◽  
pp. 944-953 ◽  
Author(s):  
Qingxin Zheng ◽  
Masato Morimoto ◽  
Hiroaki Sato ◽  
Thierry Fouquet
Keyword(s):  
Data Processing ◽  
Mass Spectra ◽  
Mass Defect ◽  
Kendrick Mass Defect

scholarly journals Impact of instrument and experiment parameters on reproducibility of ultrahigh resolution ESI FT-ICR mass spectra of natural organic matter

2010 ◽  
Vol 41 (8) ◽  
pp. 725-733 ◽  
Author(s):  
Melissa C. Kido Soule ◽  
Krista Longnecker ◽  
Stephen J. Giovannoni ◽  
Elizabeth B. Kujawinski
Keyword(s):  
Organic Matter ◽  
Natural Organic Matter ◽  
Mass Spectra ◽  
Ultrahigh Resolution ◽  
Ft Icr

Improved Mass Accuracy and Isotope Confirmation through Alignment of Ultrahigh-Resolution Mass Spectra of Complex Natural Mixtures

2019 ◽  
Vol 92 (3) ◽  
pp. 2558-2565 ◽  
Author(s):  
Julian Merder ◽  
Jan A. Freund ◽  
Ulrike Feudel ◽  
Jutta Niggemann ◽  
Gabriel Singer ◽  
...  
Keyword(s):  
Mass Spectra ◽  
Mass Accuracy ◽  
Ultrahigh Resolution ◽  
Resolution Mass

Establishing a Measure of Reproducibility of Ultrahigh-Resolution Mass Spectra for Complex Mixtures of Natural Organic Matter

2012 ◽  
Vol 84 (21) ◽  
pp. 9184-9191 ◽  
Author(s):  
Rachel L. Sleighter ◽  
Hongmei Chen ◽  
Andrew S. Wozniak ◽  
Amanda S. Willoughby ◽  
Paolo Caricasole ◽  
...  
Keyword(s):  
Organic Matter ◽  
Natural Organic Matter ◽  
Mass Spectra ◽  
Complex Mixtures ◽  
Ultrahigh Resolution ◽  
Resolution Mass

scholarly journals Molecular composition of biogenic secondary organic aerosols using ultrahigh-resolution mass spectrometry: comparing laboratory and field studies

2014 ◽  
Vol 14 (4) ◽  
pp. 2155-2167 ◽  
Author(s):  
I. Kourtchev ◽  
S. J. Fuller ◽  
C. Giorio ◽  
R. M. Healy ◽  
E. Wilson ◽  
...  
Keyword(s):  
Mass Spectrometry ◽  
Boreal Forest ◽  
Laboratory Experiments ◽  
Field Studies ◽  
Molecular Composition ◽  
Forest Site ◽  
Ultrahigh Resolution ◽  
Urban Sample ◽  
Kendrick Mass Defect ◽  
Resolution Mass

Abstract. Numerous laboratory experiments have been performed in an attempt to mimic atmospheric secondary organic aerosol (SOA) formation. However, it is still unclear how close the aerosol particles generated in laboratory experiments resemble atmospheric SOA with respect to their detailed chemical composition. In this study, we generated SOA in a simulation chamber from the ozonolysis of α-pinene and a biogenic volatile organic compound (BVOC) mixture containing α- and β-pinene, Δ3-carene, and isoprene. The detailed molecular composition of laboratory-generated SOA was compared with that of background ambient aerosol collected at a boreal forest site (Hyytiälä, Finland) and an urban location (Cork, Ireland) using direct infusion nanoelectrospray ultrahigh-resolution mass spectrometry. Kendrick mass defect and van Krevelen approaches were used to identify and compare compound classes and distributions of the detected species. The laboratory-generated SOA contained a distinguishable group of dimers that was not observed in the ambient samples. The presence of dimers was found to be less pronounced in the SOA from the BVOC mixtures when compared to the one component precursor system. The molecular composition of SOA from both the BVOC mixture and α-pinene represented the overall composition of the ambient sample from the boreal forest site reasonably well, with 72.3 ± 2.5% (n = 3) and 69.1 ± 3.0% (n = 3) common ions, respectively. In contrast, large differences were found between the laboratory-generated BVOC samples and the ambient urban sample. To our knowledge this is the first direct comparison of molecular composition of laboratory-generated SOA from BVOC mixtures and ambient samples.

scholarly journals Rapid Visualization of Chemically Related Compounds Using Kendrick Mass Defect as a Filter in Mass Spectrometry Imaging

2019 ◽  
Author(s):  
Christopher Kune ◽  
Andréa Mc Cann ◽  
Raphaël La Rocca ◽  
Anthony Arguelles Arias ◽  
Mathieu Tiquet ◽  
...  
Keyword(s):  
Mass Spectrometry ◽  
High Resolution ◽  
Mass Defect ◽  
Exact Mass ◽  
Detection And Identification ◽  
Homologous Compounds ◽  
Brain Tissue Section ◽  
Efficient Data ◽  
Kendrick Mass Defect ◽  
Related Compounds

<div> <p>Kendrick mass defect (KMD) analysis is widely used for helping the detection and identification of chemically related compounds based on exact mass measurements. We report here the use of KMD as a criterion for filtering complex mass spectrometry dataset. The method enables an automated, easy and efficient data processing, enabling the reconstruction of 2D distributions of family of homologous compounds from MSI images. We show that the KMD filtering, based on an in-house software, is suitable and robust for high resolution (full width at half-maximum, FWHM, at <i>m/z</i> 410 of 20 000) and very high-resolution (FWHM, at <i>m/z</i> 410 of 160 000) MSI data. This method has been successfully applied to two different types of samples, bacteria co-cultures and brain tissue section</p> </div>

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