title: Normalized mass mapping of Orbitrap data to define complex, polyglycerol-based raw material compositions.
abstract: Kendrick Mass Mapping of complex sample compositions, via data derived by Fourier transform ion cyclotron resonance mass spectrometry (FTICRMS) at 1,000,000 resolution, is becoming more common. The Orbitrap mass spectrometer (Fourier Transform Axially Harmonic Orbital Trapping) also uses FT methods and indirect detection, though operating at a maximum resolution of 100,000. We define the more general case of Normalized Mass Mapping to any repeating oligomer unit (e.g., C(3)H(6)O(2)) and apply it to Orbitrap-based mapping of a complex polyglycerol ester, 'green' raw material. Mass measurement errors showed sub-ppm precision and accuracy in many cases, parameters that are critical to obtaining well-defined maps. Map-derived, raw-material-characterization parameters such as iodine value are compared with wet-chemical results and show reasonable agreement for our purposes. The methodology appears applicable to raw material control and eliminates wet chemical methods.
authors.affiliation: The Procter & Gamble Co., Global Analytical, Mason Business Center, 8700 Mason Montgomery Road, Mason, OH 45040, USA. strife.rj@pg.com
authors.forename: Robert J
authors.initials: RJ
authors.lastname: Strife
authors.forename: Michele L
authors.initials: ML
authors.lastname: Mangels
mesh_terms: D057225:Data Mining; D004952:Esters / Q000737:chemistry; D005990:Glycerol / Q000737:chemistry*; D013058:Mass Spectrometry / Q000379:methods* / Q000592:standards; D015394:Molecular Structure; D011108:Polymers / Q000737:chemistry*
chemical_list: D004952:Esters; D011108:Polymers; C043941:polyglycerol; D005990:Glycerol