title: Background correction in separation techniques hyphenated to high-resolution mass spectrometry - Thorough correction with mass spectrometry scans recorded as profile spectra.
abstract: Separation techniques hyphenated with high-resolution mass spectrometry have been a true revolution in analytical separation techniques. Such instruments not only provide unmatched resolution, but they also allow measuring the peaks accurate masses that permit identifying monoisotopic formulae. However, data files can be large, with a major contribution from background noise and background ions. Such unnecessary contribution to the overall signal can hide important features as well as decrease the accuracy of the centroid determination, especially with minor features. Thus, noise and baseline correction can be a valuable pre-processing step. The methodology that is described here, unlike any other approach, is used to correct the original dataset with the MS scans recorded as profiles spectrum. Using urine metabolic studies as examples, we demonstrate that this thorough correction reduces the data complexity by more than 90%. Such correction not only permits an improved visualisation of secondary peaks in the chromatographic domain, but it also facilitates the complete assignment of each MS scan which is invaluable to detect possible comigration/coeluting species.
authors.affiliation: LEPABE - Laboratory for Process Engineering, Environment, Biotechnology and Energy, Faculdade de Engenharia da Universidade do Porto, Rua Dr. Roberto Frias, 4200-465 Porto, Portugal. Electronic address: guillaume@fe.up.pt.
authors.forename: Guillaume L
authors.initials: GL
authors.lastname: Erny
authors.affiliation: Laboratory of Foodomics, CIAL, CSIC, Nicolas Cabrera 9, 28049 Madrid, Spain; CAPES Foundation, Ministry of Education of Brazil, 70040-020 Brasília, DF, Brazil.
authors.forename: Tanize
authors.initials: T
authors.lastname: Acunha
authors.affiliation: Laboratory of Foodomics, CIAL, CSIC, Nicolas Cabrera 9, 28049 Madrid, Spain.
authors.forename: Carolina
authors.initials: C
authors.lastname: Simó
authors.affiliation: Laboratory of Foodomics, CIAL, CSIC, Nicolas Cabrera 9, 28049 Madrid, Spain.
authors.forename: Alejandro
authors.initials: A
authors.lastname: Cifuentes
authors.affiliation: LEPABE - Laboratory for Process Engineering, Environment, Biotechnology and Energy, Faculdade de Engenharia da Universidade do Porto, Rua Dr. Roberto Frias, 4200-465 Porto, Portugal.
authors.forename: Arminda
authors.initials: A
authors.lastname: Alves
mesh_terms: D002851:Chromatography, High Pressure Liquid; D007477:Ions / Q000737:chemistry; D013058:Mass Spectrometry / Q000379:methods*; D008970:Molecular Weight
chemical_list: D007477:Ions
keywords: Baseline correction; Chemometrics; Data mining; Hyphenated techniques; Profile spectrum