Abstract:

Data abstract: This dataset includes the chemical composition data obtained from a crude oil dissolution experiment using the Fourier transform ion cyclotron mass spectrometer (FT-ICR-MS) in eletrospray ionization negative mode (ESI -).

Suggested Citation:

Liu, Yina; Kujawinski, Elizabeth. 2015. Characterizing the chemical composition of water-soluble polar petroleum compounds using the FT-ICR-MS. Distributed by: GRIIDC, Harte Research Institute, Texas A&M University–Corpus Christi. doi:10.7266/N72B8VZD

Publications:

Liu, Y., & Kujawinski, E. B. (2015). Chemical Composition and Potential Environmental Impacts of Water-Soluble Polar Crude Oil Components Inferred from ESI FT-ICR MS. PLoS ONE, 10(9), e0136376. doi:10.1371/journal.pone.0136376

Purpose:

Characterizing the chemical composition of water-soluble polar petroleum compounds using the FT-ICR-MS

Data Parameters and Units:

UNIT: unitless Data description and methods: Two worksheets are included in a single Excel file. “Aligned data” includes aligned peaks observed from all samples and extraction types. DCM1 is the first dichloromethane extraction, DCM2 is the second dichloromethane extraction, DCM-PPL is the solid phase extraction after the sequential DCM extractions, and PPL is the direct solid phase extraction without prior DCM extractions. For the full method in generating all the extractions, please see Liu and Kujawinski (2015) and text below. “Formula assignments” includes formulas assigned for the masses observed in this study. “NaN” stands for “not a number”, i.e. no formulas assigned. This data is freely available upon request from Elizabeth Kujawinski. “ Three fractions were collected for each aqueous sample and seawater control following estab- lished protocols [47]. Briefly, each sample was extracted three times with DC M (1:3 v:v); the combined extract is hereafter referred to as DCM 1. Subsequently, the aqueous phase was acidified to pH ~3 with concentrated hydrochloric acid (HCl) and extracted with DCM three times (pooled extract = DCM 2). Lastly, the aqueous phase was passed through PPL solid phase extraction resin and eluted with 100% methanol (MeOH) following established protocols [48] (extract = DCM-PPL). The two DCM extracts, DCM 1 and DCM 2, should contain lipo- philic compounds that are neutral and/or weakly acidic and acidic, respectively. Lipophilic is used here to describe compounds removed from aqueous samples by dichloromethane extrac- tion, rather than exclusively compounds that function as lipids in biological systems. The DCM-PPL represents the most hydrophilic compounds.” (Liu and Kujawinski, 2015) Abbreviation used: WSF = water-soluble fraction Marlin oil = Marlin platform crude oil (Lot#SO-20111116-MPDF-003) VSW = Vineyard Sound seawater (public beach at Woods Hole, MA) DCM1 = dichloromethane extraction 1 DCM2 = sequential dichrolomethane extraction of DCM1 after acidifying the samples to pH 3 DCMPPL = sequential solid phase extraction of DCM2 Data citation: Liu Y, Kujawinski EB (2015) Chemical Composition and Potential Environmental Impacts of Water-Soluble Polar Crude Oil Components Inferred from ESI FT-ICR MS. PLoS ONE 10(9): e0136376. doi:10.1371/journal.pone.0136376

Instruments:

FT-ICR-MS ESI(-)

Individual Files: