Spectral Accuracy and Sulfur Counting Capabilities of the LTQ-FT-ICR and the LTQ-Orbitrap XL for Small Molecule Analysis

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 co...

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Bibliographic Details
Published in:	Journal of the American Society for Mass Spectrometry Vol. 22; no. 12; pp. 2269 - 2275
Main Authors:	Blake, Samantha L., Walker, S. Hunter, Muddiman, David C., Hinks, David, Beck, Keith R.
Format:	Journal Article
Language:	English
Published:	New York Springer-Verlag 01-12-2011 Elsevier Springer Nature B.V
Subjects:	Accuracy Analytical Chemistry Atomic properties Bioinformatics Biotechnology Chemistry Chemistry and Materials Science Chi-Square Distribution Coloring Agents - chemistry Crime Dispersion Dyes Exact sciences and technology Forensic engineering Forensic Sciences Fourier Analysis Mass spectrometry Mass Spectrometry - methods Organic Chemistry Parameter modification Polyesters - chemistry Polymethyl methacrylate Proteomics Research Article Sensitivity and Specificity Spectra Spectrometric and optical methods Sulfur Sulfur - analysis Textiles - analysis Trace evidence Forensic analysis FT-ICR-MS Electrospray ionization Orbitrap-MS Textiles Criminalistics Resolving power Tandem mass spectrometry Fourier transformation Chemical analysis Isotopic composition Orbitrap Ion trap Linear configuration Small molecule Textile fiber Trace analysis Sulfonamide Forensic science Sulfur 34 Ion cyclotron resonance spectrometry Dispersed dye Measurement accuracy Comparative study
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Summary:	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 .
Bibliography:	ObjectType-Article-1 SourceType-Scholarly Journals-1 ObjectType-Feature-2 content type line 23 These authors equally contributed to this research.
ISSN:	1044-0305 1879-1123
DOI:	10.1007/s13361-011-0244-3