Tile-Based Pairwise Analysis of GC x GC-TOFMS Data to Facilitate Analyte Discovery and Mass Spectrum Purification was written by Cain, Caitlin N.;Trinklein, Timothy J.;Ochoa, Grant S.;Synovec, Robert E.. And the article was included in Analytical Chemistry (Washington, DC, United States) in 2022.Application of 5444-75-7 The following contents are mentioned in the article:
A new tile-based pairwise anal. workflow, termed 1v1 anal., is presented to discover and identify analytes that differentiate two chromatograms collected using comprehensive two-dimensional (2D) gas chromatog. coupled with time-of-flight mass spectrometry (GC x GC-TOFMS). Tile-based 1v1 anal. easily discovered all 18 non-native analytes spiked in diesel fuel within the top 30 hits, outperforming standard pairwise chromatog. analyses. However, eight spiked analytes could not be identified with multivariate curve resolution-alternating least-squares (MCR-ALS) nor parallel factor anal. (PARAFAC) due to background contamination. Analyte identification was achieved with class comparison enabled-mass spectrum purification (CCE-MSP), which obtains a pure analyte spectrum by normalizing the spectra to an interferent mass channel (m/z) identified from 1v1 anal. and subtracting the two spectra. This report also details the development of CCE-MSP assisted MCR-ALS, which removes the identified interferent m/z from the data prior to decomposition In total, 17 out of 18 spiked analytes had a match value (MV) > 800 with both versions of CCE-MSP. For example, MCR-ALS and PARAFAC were unable to decompose the pure spectrum of Me decanoate (MVs < 200) due to its low 2D chromatog. resolution (~0.34) and high interferent-to-analyte signal ratio (~30:1). By leveraging information gained from 1v1 anal., CCE-MSP and CCE-MSP assisted MCR-ALS obtained a pure spectrum with an average MV of 908 and 964, resp. Furthermore, tile-based 1v1 anal. was applied to track moisture damage in cacao beans, where 86 analytes with at least a 2-fold concentration change were discovered between the unmolded and molded samples. This 1v1 anal. workflow is beneficial for studies where multiple replicates are either unavailable or undesirable to save anal. time. This study involved multiple reactions and reactants, such as 2-Ethylhexyl benzoate (cas: 5444-75-7Application of 5444-75-7).
2-Ethylhexyl benzoate (cas: 5444-75-7) belongs to esters. Esters perform as high-grade solvents for a broad array of plastics, plasticizers, resins, and lacquers, and are one of the largest classes of synthetic lubricants on the commercial market. Esters contain a carbonyl center, which gives rise to 120掳 C鈥揅鈥揙 and O鈥揅鈥揙 angles. Unlike amides, esters are structurally flexible functional groups because rotation about the C鈥揙鈥揅 bonds has a low barrier. Their flexibility and low polarity is manifested in their physical properties; they tend to be less rigid (lower melting point) and more volatile (lower boiling point) than the corresponding amides. Application of 5444-75-7
Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics