DetectTLC: Automated Reaction Mixture Screening Utilizing Quantitative Mass Spectrometry Image Features.
Full characterization of complex reaction mixtures is necessary to understand mechanisms, optimize yields, and elucidate secondary reaction pathways. Molecular-level information for species in such mixtures can be readily obtained by coupling mass spectrometry imaging (MSI) with thin layer chromatography (TLC) separations. User-guided investigation of imaging data for mixture components with known m/z values is generally straightforward; however, spot detection for unknowns is highly tedious, and limits the applicability of MSI in conjunction with TLC. To accelerate imaging data mining, we developed DetectTLC, an approach that automatically identifies m/z values exhibiting TLC spot-like regions in MS molecular images. Furthermore, DetectTLC can also spatially match m/z values for spots acquired during alternating high and low collision-energy scans, pairing product ions with precursors to enhance structural identification. As an example, DetectTLC is applied to the identification and structural confirmation of unknown, yet significant, products of abiotic pyrazinone and aminopyrazine nucleoside analog synthesis. Graphical Abstract ᅟ.
Wallace H. Coulter Department of Biomedical Engineering, Georgia Institute of Technology, Atlanta, GA, 30332, USA.
Chanchala D
CD
Kaddi
School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, GA, 30332, USA.|The Coca-Cola Company, 1 Coca-Cola Plaza, Atlanta, GA, 30313, USA.
Rachel V
RV
Bennett
School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, GA, 30332, USA.
Martin R L
MR
Paine
School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, GA, 30332, USA.
Mitchel D
MD
Banks
SETI Institute, Ames Research Center, Moffett Field, CA, 94035, USA.
Arthur L
AL
Weber
School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, GA, 30332, USA. facundo.fernandez@chemistry.gatech.edu.
Facundo M
FM
Fernández
Wallace H. Coulter Department of Biomedical Engineering, Georgia Institute of Technology, Atlanta, GA, 30332, USA. maywang@bme.gatech.edu.
May D
MD
Wang
D002855:Chromatography, Thin Layer / Q000295:instrumentation / Q000379:methods*; D045424:Complex Mixtures / Q000032:analysis; D057225:Data Mining; D005453:Fluorescence; D007091:Image Processing, Computer-Assisted / Q000379:methods*; D013058:Mass Spectrometry / Q000379:methods; D011719:Pyrazines / Q000032:analysis / Q000737:chemistry
D045424:Complex Mixtures; D011719:Pyrazines; C079424:2-aminopyrazine
Ambient MS; DESI MS; Data processing; Feature detection; Imaging mass spectrometry