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Optimization of the Ion Source-Mass Spectrometry Parameters in Non-Steroidal Anti-Inflammatory and Analgesic Pharmaceuticals Analysis by a Design of Experiments Approach

2016Journal article Restricted access
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dc.contributor.authorPaíga, Paula
dc.contributor.authorSilva, Luís M. S.
dc.contributor.authorDelerue-Matos, Cristina
dc.date.accessioned2016-09-14T10:31:57Z
dc.date.available2016-09-14T10:31:57Z
dc.date.issued2016
dc.description.abstractThe flow rates of drying and nebulizing gas, heat block and desolvation line temperatures and interface voltage are potential electrospray ionization parameters as they may enhance sensitivity of the mass spectrometer. The conditions that give higher sensitivity of 13 pharmaceuticals were explored. First, Plackett-Burman design was implemented to screen significant factors, and it was concluded that interface voltage and nebulizing gas flow were the only factors that influence the intensity signal for all pharmaceuticals. This fractionated factorial design was projected to set a full 2(2) factorial design with center points. The lack-of-fit test proved to be significant. Then, a central composite face-centered design was conducted. Finally, a stepwise multiple linear regression and subsequently an optimization problem solving were carried out. Two main drug clusters were found concerning the signal intensities of all runs of the augmented factorial design. p-Aminophenol, salicylic acid, and nimesulide constitute one cluster as a result of showing much higher sensitivity than the remaining drugs. The other cluster is more homogeneous with some sub-clusters comprising one pharmaceutical and its respective metabolite. It was observed that instrumental signal increased when both significant factors increased with maximum signal occurring when both codified factors are set at level +1. It was also found that, for most of the pharmaceuticals, interface voltage influences the intensity of the instrument more than the nebulizing gas flowrate. The only exceptions refer to nimesulide where the relative importance of the factors is reversed and still salicylic acid where both factors equally influence the instrumental signal. Graphical Abstract ᅟ.pt_PT
dc.identifier.doi10.1007/s13361-016-1459-0pt_PT
dc.identifier.issn1044-0305
dc.identifier.issn1879-1123
dc.identifier.urihttp://hdl.handle.net/10400.22/8484
dc.language.isoengpt_PT
dc.peerreviewedyespt_PT
dc.publisherSpringerpt_PT
dc.relation.ispartofseriesJournal of The American Society for Mass Spectrometry;Vol. 27, Issue 10
dc.relation.publisherversionhttp://link.springer.com/article/10.1007/s13361-016-1459-0pt_PT
dc.subjectCluster analysispt_PT
dc.subjectNonlinear constrained optimizationpt_PT
dc.subjectPharmaceuticalspt_PT
dc.subjectPlackett-Burman designpt_PT
dc.subjectResponse surface methodologypt_PT
dc.subjectStepwise multiple linear regressionpt_PT
dc.titleOptimization of the Ion Source-Mass Spectrometry Parameters in Non-Steroidal Anti-Inflammatory and Analgesic Pharmaceuticals Analysis by a Design of Experiments Approachpt_PT
dc.typejournal article
dspace.entity.typePublication
oaire.citation.endPage1714pt_PT
oaire.citation.issue10pt_PT
oaire.citation.startPage1703pt_PT
oaire.citation.titleJournal of The American Society for Mass Spectrometrypt_PT
oaire.citation.volume27pt_PT
person.familyNamePaíga
person.familyNameM. S. Silva
person.familyNameDelerue-Matos
person.givenNamePaula
person.givenNameLuís
person.givenNameCristina
person.identifier1668889
person.identifier748097
person.identifier.ciencia-id331A-5D6A-D3C8
person.identifier.ciencia-id6615-8FBB-997C
person.identifier.ciencia-id9A1A-43FB-5C27
person.identifier.orcid0000-0002-9593-1355
person.identifier.orcid0000-0001-9838-9541
person.identifier.orcid0000-0002-3924-776X
person.identifier.ridQ-4930-2018
person.identifier.ridABE-6039-2020
person.identifier.ridD-4990-2013
person.identifier.scopus-author-id6506638953
person.identifier.scopus-author-id57191091917
person.identifier.scopus-author-id6603741848
rcaap.rightsclosedAccesspt_PT
rcaap.typearticlept_PT
relation.isAuthorOfPublication4a0677dc-0b54-4831-aa9a-4a73f0df911d
relation.isAuthorOfPublication4cb7e99f-6c71-4d76-9c9e-27c756ce1c56
relation.isAuthorOfPublication09f6a7bd-2f15-42b0-adc5-04bd22210519
relation.isAuthorOfPublication.latestForDiscovery4cb7e99f-6c71-4d76-9c9e-27c756ce1c56

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