title: Spectral accuracy and sulfur counting capabilities of the LTQ-FT-ICR and the LTQ-Orbitrap XL for small molecule analysis.
abstract: Color Index Disperse Yellow 42 (DY42), a high-volume disperse dye for polyester, was used to compare the capabilities of the LTQ-Orbitrap XL and the LTQ-FT-ICR with respect to mass measurement accuracy (MMA), spectral accuracy, and sulfur counting. The results of this research will be used in the construction of a dye database for forensic purposes; the additional spectral information will increase the confidence in the identification of unknown dyes found in fibers at crime scenes. Initial LTQ-Orbitrap XL data showed MMAs greater than 3 ppm and poor spectral accuracy. Modification of several Orbitrap installation parameters (e.g., deflector voltage) resulted in a significant improvement of the data. The LTQ-FT-ICR and LTQ-Orbitrap XL (after installation parameters were modified) exhibited MMA ≤ 3 ppm, good spectral accuracy (χ(2) values for the isotopic distribution ≤ 2), and were correctly able to ascertain the number of sulfur atoms in the compound at all resolving powers investigated for AGC targets of 5.00 × 10(5) and 1.00 × 10(6).
authors.affiliation: W. M. Keck FT-ICR Mass Spectrometry Laboratory, Department of Chemistry, North Carolina State University, Raleigh, NC 27695, USA.
authors.forename: Samantha L
authors.initials: SL
authors.lastname: Blake
authors.forename: S Hunter
authors.initials: SH
authors.lastname: Walker
authors.forename: David C
authors.initials: DC
authors.lastname: Muddiman
authors.forename: David
authors.initials: D
authors.lastname: Hinks
authors.forename: Keith R
authors.initials: KR
authors.lastname: Beck
mesh_terms: D016009:Chi-Square Distribution; D004396:Coloring Agents / Q000737:chemistry; D044707:Forensic Sciences; D005583:Fourier Analysis; D013058:Mass Spectrometry / Q000379:methods*; D011091:Polyesters / Q000737:chemistry; D012680:Sensitivity and Specificity; D013455:Sulfur / Q000032:analysis*; D013784:Textiles / Q000032:analysis
chemical_list: D004396:Coloring Agents; D011091:Polyesters; D013455:Sulfur