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Rhapso: automatic stitching of mass segments from fourier transform ion cyclotron resonance mass spectra

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dc.contributor.author Gavard, Remy
dc.contributor.author Guzman, Alexander
dc.contributor.author Rossell Ribera, David
dc.contributor.author Spencer, Simon E. F.
dc.contributor.author Barrow, Mark P.
dc.date.accessioned 2022-12-20T09:39:28Z
dc.date.available 2022-12-20T09:39:28Z
dc.date.issued 2019
dc.identifier.citation Gavard R, Palacio DC, Guzman A, Rossell D, Spencer SEF, Barrow MP. Rhapso: automatic stitching of mass segments from fourier transform ion cyclotron resonance mass spectra. Anal Chem. 2019 Des 03;91(23):15130-7. DOI: 10.1021/acs.analchem.9b03846
dc.identifier.issn 0003-2700
dc.identifier.uri http://hdl.handle.net/10230/55199
dc.description.abstract Fourier transform ion cyclotron resonance mass spectrometry (FTICR MS) provides the resolution and mass accuracy needed to analyze complex mixtures such as crude oil. When mixtures contain many different components, a competitive effect within the ICR cell takes place that hampers the detection of a potentially large fraction of the components. Recently, a new data collection technique, which consists of acquiring several spectra of small mass ranges and assembling a complete spectrum afterward, enabled the observation of a record number of peaks with greater accuracy compared to broadband methods. There is a need for statistical methods to combine and preprocess segmented acquisition data. A particular challenge of quadrupole isolation is that near the window edges there is a drop in intensity, hampering the stitching of consecutive windows. We developed an algorithm called Rhapso to stitch peak lists corresponding to multiple different m/z regions from crude oil samples. Rhapso corrects potential edge effects to enable the use of smaller windows and reduce the required overlap between windows, corrects mass shifts between windows, and generates a single peak list for the full spectrum. Relative to a stitching performed manually, Rhapso increased the data processing speed and avoided potential human errors, simplifying the subsequent chemical analysis of the sample. Relative to a broadband spectrum, the stitched output showed an over 2-fold increase in assigned peaks and reduced mass error by a factor of 2. Rhapso is expected to enable routine use of this spectral stitching method for ultracomplex samples, giving a more detailed characterization of existing samples and enabling the characterization of samples that were previously too complex to analyze.
dc.format.mimetype application/pdf
dc.language.iso eng
dc.publisher American Chemical Society (ACS)
dc.relation.ispartof Analytical Chemistry. 2019 Des 03;91(23):15130-7
dc.rights This is an open access article published under a Creative Commons Attribution (CC-BY) License, which permits unrestricted use, distribution and reproduction in any medium, provided the author and source are cited.
dc.rights.uri http://creativecommons.org/licenses/by/4.0/
dc.subject.other Espectrometria de masses
dc.subject.other Petroli
dc.subject.other Estadística
dc.title Rhapso: automatic stitching of mass segments from fourier transform ion cyclotron resonance mass spectra
dc.type info:eu-repo/semantics/article
dc.identifier.doi http://dx.doi.org/10.1021/acs.analchem.9b03846
dc.rights.accessRights info:eu-repo/semantics/openAccess
dc.type.version info:eu-repo/semantics/publishedVersion

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