BigLight for Ion Cyclotron Resonance Nick Polfer University of Florida Gainesville, FL.

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Presentation transcript:

BigLight for Ion Cyclotron Resonance Nick Polfer University of Florida Gainesville, FL

Experimental Valle, Eyler, Oomens, et al.. Rev. Sci. Instrum. 2005, 76, Measure vibrational spectra of mass- selected ions ICR trap ultra-high vacuum (no collisional relaxation) long trapping (minutes) gentle trapping (keep fragile species intact) high resolution and ion manipulation

Scientific impact D2OD2O D2OD2O D2OD2O Annual number of publications from FEL facilities FELIX, CLIO and FEL-SUT Polfer, Oomens, Mass Spectrom. Rev. 2009, 28, 468. First FEL IR spectrum

Scientific impact ctd’ D2OD2O D2OD2O D2OD2O D2OD2O D2OD2O Oomens (FELIX) Maitre (CLIO) Limited by FEL beam time

Present experiments D2OD2O D2OD2O D2OD2O D2OD2O D2OD2O D2OD2O D2OD2O Astrophysical relevance: polyaromatic hydrocarbons (PAHs) Catalysis: metal clusters Mechanisms of reactions: reaction products Solvation, structure: biomolecules A plethora of ionic systems can be considered. Many ionization sources developed decades ago.

Astrophysical relevance D2OD2O D2OD2O D2OD2O D2OD2O D2OD2O Comparison of laboratory IR spectra of PAHs with unidentified IR (UIR) bands from interstellar nebulae  Mixture of neutral and cationic PAHs BUT, no idea which ones… Joblin, et al. APS Conference Series

Reaction products Pentapeptide: Xxx-Xxx-Xxx-Xxx-Xxx b 4 + fragment

Different IR spectra – a lot of chemistry diagnostic vibrations yielding chemically important information in particular, the location of the charge and the presence (or absence) of chemical moieties Polfer, Oomens, Suhai, Paizs; JACS 2007, 129, 5887.

Solvation D2OD2O D2OD2O D2OD2O D2OD2O D2OD2O D2OD2O D2OD2O Gas-phase – neutral/canonical Solution phase - zwitterionic + - internal H + transfer For tryptophan: 5,6 MeOH Blom, Compagnon, Polfer, von Helden, Meijer, Suhai, Paizs, Oomens; JPCA, 2007, 111, 7309.

Structure of proteins D2OD2O D2OD2O D2OD2O D2OD2O D2OD2O D2OD2O Oomens, Polfer, Moore, van der Meer, Marshall, Eyler, Meijer, von Helden; PCCP 2005, 7, amide I (C=O stretch) 1660 cm -1 (in solution cm -1 for  -helix) amide II (N-H bend) 1535 cm -1 (in solution cm -1 for  -helix)

Future experiments D2OD2O D2OD2O D2OD2O D2OD2O D2OD2O D2OD2O Manufacturing other product ions (e.g. ion/ion reactions) Biomolecules: solvation Far-IR for PAH cations Biomolecules: amyloid aggregation

Far-IR PAHs D2OD2O D2OD2O D2OD2O D2OD2O D2OD2O D2OD2O D2OD2O Zhang, Guo, Colarusso, Bernath; Science 1996, 274, 582. Far-IR spectra are better ‘fingerprint’ of PAHs Astrophysical data: Herschel Space Observatory, and the forthcoming Stratospheric Observatory for Infrared Astronomy (SOFIA) and Atacama Large Millimeter Array (ALMA) astronomical facilities

Early stages in amyloid aggregation D2OD2O D2OD2O D2OD2O D2OD2O D2OD2O D2OD2O D2OD2O IR spectrum  secondary structure (  -sheet) Can ‘fish out’ amyloid aggregates in a mass spectrometer

The alternative D2OD2O D2OD2O D2OD2O Benchtop IR lasers: idler 2500 – 4000 cm -1 (2.5 – 4  m) mW (cw) Mid-IR: (AgGaSe 2 crystal) 1400 – 2100 cm-1 (7.14 – 4.76  m) 0.4 mJ at 1600 cm -1 [1] mJ at 1000 cm -1 [2] c.f. pulsed OPO lasers 10 mJ for idler (10 ns) (10 Hz) [1] Gerhards, Opt. Commun. 2004, 241, 493. [2] Hammer, et al. J. Chem. Phys. 2005, 122,

Versatile instrumentation D2OD2O D2OD2O D2OD2O D2OD2O D2OD2O D2OD2O ESI EI Cluster source Quad mass filter Cryogentically cooled Gerlich trap (many poles) Linear ion trap (CID, ETD, ion reactions) FEL IR Dye laser UV Magnet (e.g. 4.7, 7 T) ICR cell FEL IR Transfer guide