Jakob Andreasson Research Program Leader - RP4: Applications in Molecular, Biomedical and Materials Sciences ELI Beamlines, Czech Republic

Transcription

1 Jakob Andreasson Research Program Leader - RP4: Applications in Molecular, Biomedical and Materials Sciences ELI Beamlines, Czech Republic ELI SUMMER SCHOOL ELI Beamlinees, Dolni Brezany 24/

2 RP4: Applications in Molecular, Bio medical and Materials Science Present team members (10): Miroslav Kloz: Optical spectroscopy and pump beams Mateusz Rebarz: Optical spectroscopy and pump beams Eva Klimesova: AMO science Olena Kulyk: AMO science Shirly J. Espinoza: Soft X-ray material science Christopher D. Brooks: Soft X-ray material science Borislav Angelov: X-ray scattering and diffraction Stanislav Stoupin: (Sept.): X-ray spectroscopy Martin Precek: Pulse radiolysis Jakob Andreasson: Team leader ELI Beamlines Chief Scientist: Georg Korn RP2 Sources at ELI Beams Jaroslav Nejdl Openings: Junior researcher position in time resolved X-ray spectroscopy Junior researcher in time resolve X-ray diffraction and scattering Alumni Petr Bruza (Dartmouth) Stefan Michalik (Daimond) Engineering support Tomas Lastovicka Brandon Bradford Adam Wolf Martin Sokol

3 Slide from Miroslav Kloz Molecular, Bio medical and Materials Science -Wide range of applications Scales of size and time are closely rerated! ms μs ns ps fs as

4 Complementarity to other sources RP4 at ELI Beams Synchrotrons: Availability, reliability, tuneability, beam control, flux. Limited temporal resolution, synchronization THz to X-rays Flexible pump-probe experiments Synchronization and temporal resolution X-ray FELs Photons per pulse, fs pulses, tuneability Availability (cost of beamtime), synchronization ELI ALPS: as science, synchronization, flexibility in the VUV, EUV, soft X-ray range No hard X-rays, limitations in pump beams

5 Scientific programs under development in RP4 1: Atomic, Molecular and Optical (AMO) Science and Coherent Diffractive Imaging (CDI) 2: Soft X-ray Materials Science: Time resolved EUV magnetooptical ellipsometry 3: Hard X-ray science, diffraction, spectroscopy, imaging and pulse radiolysis 4: Optical Spectroscopy, Molecular Dynamics and + pump beams Photon science experiments in the THz to Hard X-ray range -femtosecond to millisecond dynamics Secondary photon sources THz SRS +pump s HHG 5 mrad LUX 5 mrad 1E10 ph 10 fs 1 khz 1E6 ph 5 fs 10 Hz PXS betatron 1E13 ph 300 fs 1 khz 1E8 ph 20 fs 10 Hz compton 1 ev 10 ev 100 ev 1 kev 10 kev 100 kev 1 MeV 4π sr 20 mrad

6 Implementation of particle and photon beamlines E2: Betatron/ Compton E1: HHG + PXS E3: HEDP L4 compressor room E4: ion aceleration E6: Not yet utilized E5: electron acceleration, wake field acceleration LUX/FEL HELL beamline

7 E1 3D rendering L1: designated laser for E1 100 mj, 1 khz, < 16 fs, In house development Stage 1: >20 mj (Mid 2017) Stage 2: 1>50 mj (mid 2018) Upgradeable to 2* 200 mj, (future upgrade)

8 E1 layout, beam distribution, X-ray sources and experimental stations Up to 4 beams from the L1 laser (+ multi purpose fs-lasers) allows complex timeresolved experiments 5 experimental stations: -Two VUV/Soft X-ray end stations for AMO and CDI (1) and VUV magneto optical ellipsometry (2) -Two modular beamlines for hard X-ray science: Scattering, diffraction, spectroscopy, imaging and radiolysis (3 and 4) - Station for Optical probes; Stimulated Raman Scattering (5), + Pump beams PUMP BEAMS OUT OF VACUUM HHG 1 Support laser Pump beams SRS 5 2 PXS 4 3

9 Pump beams to initiate dynamics Using initially the alignment laser and eventually in combination with the aux. beams of L1 Covers range from THz to DUV THz source (ZnTe, GaSe)

10 Pulse shaping for quantum control in pump probe experiments SLM: LCD or AOM Quantum control Active feed back at khz (with AOM)

11 Pump beams Split from the L1 main beams or generated from aux. lasers p2 L1 >50 mj 20 fs 1 khz p1 Supporting alignment lasers 6+6 mj 35 fs 1 khz P2 P1 Synchronization: Future upgrade oscillator oscillator 80 MHz 80 MHz 0 fs to 1 ms delay with fs precision

12 RP 2: Laser-driven x-ray sources, several approaches L1 1 khz 100 mj High-order Harmonics (khz) E1 Plasma X-ray source (khz) E1 Betatron/Compton Laser driven undulator X-ray source L3 10 Hz 30 J E2 E5

13 E1, HHG Beamline operating modes 1 HHG Beam 2 HHG Beams HHG expected output parameters Driver 1 khz, 5 mj, 35 fs 1 khz, 100 mj, 20fs Wavelength nm nm Photons/shot 10 7 to 10 9 few >10 12 Dl/l Divergence <2 mrad <1 mrad Spatial profile Gaussian-like Gaussian-like Wavefront l/10 l/10 Duration < 20fs < 20fs Polarization Linear Lin./Circ./Eliptical

14 AMO and CDI science MAC end station, Multi purpose end station for AMO (Atomic, Molecular and Optical) science and CDI (Coherent Diffractive Imaging). 1) Pulse characterization, electron Time of Flight 2) Velocity map imaging (VMI) of fragmentation of molecules. -Ion (left) and electron (right) Interesting LCLS experiment: Science 345(6194), (2014) Sample: iodomethane (CH 3 I) molecules -IR pulse breaks the molecule apart -X-ray pulse ionizes the I atom -Measure the distance over which the CH3 fragment can share its electrons (up to 10 times the length of the original, intact molecule) molecules/

15 Sample delivery for AMO and CDI science - Atomic and molecular beams, gas jets - Cluster sources - Aerosol sample delivery systems Aerodynamic lens focusing, Developed by Molecular Biophysics in Uppsala, Sweden for single particle Coherent Diffractive Imaging at X-ray FEL s Aerosol at Atmospheric pressure 10 3 mbar Aerodynamic lens On-line monitoring of injection process (e.g. sample beam diameter and spread) using elastic light scattering Vacuum 10-6 mbar In vacuum fluorescence measured from injected proteins and nano-particles Aerosol exiting the injector nozzle into vacuum Injecting 100 nm polystyrene spheres -Bio particles (cells, virus, molecules) -Nanoparticles (plasmon dynamics in metal nanoparticles) -Bio-nano complexes.

16 Coherent Diffractive Imaging, from 2D projection imaging to 3D structures Lens-less imaging, X-ray FELs Reproducible samples 3D amplitude distribution Exposures in random orientations Actual 3D electrondensity map of mimivirus 3D reconstruction by Tomas Ekeberg Uppsala university, Sweden -3D DATA COULD BE OBTAINED FROM NON-REPRODUCIBLE SAMPLES BY SIMULTANEOUS SHOTS FROM MLTIPLE ANGLES. Unique potential for non-accelerator driven X-ray sources (Photon hungry application!!) Living cell 3 simultaneous views of a target Bergh et al. Quarterly Reviews of Biophysics 41, 3/4 (2008), pp Giant Pandora virus

17 Present project together with Molecular Biophysics, Uppsala University and DESY, Germany Gijs van der Schot, Filipe Maia and Janos Hajdu Florian Grüner Investigate the limits for multi directional CDI using realistic laser driven X-ray FEL pulse parameters and number of beams Step 1: Create realistic cell models with internal structures and generate simulated diffraction pattern from these models using expected laser driven X-ray FEL pulse parameters. Step 2: Reproduce tomographic results in terms of resolution using any number of beams and pulse parameters Step 3: Determine how far the number of beams can be reduced while using expected laser driven X-ray FEL pulse parameters and still obtain relevant structural information.

18 VUV/soft X-ray science VUV Ellipsometry at ELI Beamlines ELIps Magneto-optical VUV Elipsometer with sub-ps temporal resolution for the ELI Beamlines facility Ellipsometer specifications: Exchangeable/romoveable polarizer/analyzer (1 to 40 ev) Continuously variable sample angle of incidence Variable sample temperature from 6K to 450K Switchable magnetic field (1 khz) at the sample up to 1,5T Ellipsometer capabilities: Pump-probe spectroscopy with sub-ps time resolution Initial set up with a spectrometer on the output port Single-wavelength (HHG peak) detection at output, with future implementation of a timepreserving, narrow-band VUV monochromator Built by: 4DOS and Walnut consulting Hamburg Michael Rübhausen Wavelength resolution as high as 180 mev possible with a single grating

19 VUV/soft X-ray materials science -Advanced materials properties (electron dynamics) in complex and layered structures E.g. metal to insulator transitions at interfacess LaAlO3/SrTiO3 heterostructures Prof. Rübhausen UHH-ASG- Nature Communications 5, Article number: 3663 (2014)

20 PXS design & output parameters Up to 10 6 ph / pulse 0.1%BW on sample 3-inch L1 laser beam polychromatic high flux small spot size PXS-BL2 RP4 NEXAFS RP4 radiolysis RP4 imaging HHG LUX SXS Betatron PXS 10 ev 100 ev 1 kev 10 kev 100 kev monochromatic low divergence PXS-BL1 RP4 trxrd Table 1: X-ray source parameters User operation milestone (UOM) 2017 Emission lines Photons per shot (photons/(4π sr line) or photons/(4π sr Source size 10 to100 µm Hard X-ray pulse duration (FWHM) 3.3 kev, 11 kev, 24 kev, 77keV > 10 9 (up to ) (aim: 10 6 photons on target/pulse in the strongest emission line) 100 to 300 fs

21 TREX Time resolved experiments with X-rays: Scattering, diffraction, spectroscopy and imaging Two Beamlines: Diffraction and spectroscopy/imaging Modular beamline suggestion by Christoph Rose Petruck Research Instruments Corporation/Brown university Research Instruments Corporation Up to 10 6 ph / pulse 0.1%BW on sample

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24 Time resolved X-ray diffraction, e.g. protein crystallography TIME DOMAIN: 4 th generation X-ray sources (X-ray FELs): fs to ps dynamics Success of 3 rd generation X-ray sources (dedicated Synchrotrons): Structural biology Serial nano-crystallography: First molecular movie of dynamics in Photosystem II. C. Kupitz et al., Nature 513, (2014)

25 Time-resolved X-ray diffraction using a laser driven plasma X-ray source [Fe(bpy) 3 ] nm, 40 fs, 5 mj, 1 khz 230 hours data collection PF 6 Images from: Freyer et al. The Journal of Chemical Physics 138, (2013); doi: / Elsaesser et al. The Journal of Chemical Physics 140, (2014); doi: /

26 X-ray diffraction application 2: THz pump-x-ray diffraction probe in protein crystallography Only very few proteins of biological relevance are photo-activated -> Use THz radiation to activate molecular dynamics directly Proof of principle experiments at PETRA III, on Lysosyme. I. Lundholm et al., STRUCTURAL DYNAMICS 2, (2015) Changes in electron density induced by exposing a lysozyme protein crystal to THz radiation. Green and red color indicate increased and decreased electron density upon terahertz illumination, respectively. Left: The entire structure with the helix 3 highlighted. Top: Zoom in of helix 3 with the positive difference electron density peaks. Figure and caption adopted from [I. Lundholm] Advantage of a laser driven X-ray source: Temporal resolution 3 orders of magnitude better. From ~100 ps at a synchrotron to ~100 fs at a PXS.

27 TREX X-ray spectroscopy (emission/absorption) station PXS Broadband polycapillary lens bundle Team Jacinto Sá (Uppsala University, Sweden) Jakub Szlachetko (University of Kielce, Poland) Joanna A. Czapla-Masztafiak (Institute of Nuclear Physics, Polish Academy of Sciences, Poland) Leticia González (University of Vienna, Austria) ELI partners: Jakob Andreasson & Stanislav Stoupin Slide from Jacinto Sa, Uppsala University

28 Slide from Jacinto Sa, Uppsala University Photo-activated therapy Hall et al. Nat. Chem. 7 (2015) 962 Presently Mechanism followed by transient infrared absorption Suggestion at ELI Beams using tie resolved X-ray spectroscopy Dynamics of copper sensitizer in physiologic solution Little information on metal dynamics Photo-oxidation dynamics with DNA No quantification of metal complex participation Quantification of metal complex participation

29 Pump beams and Optical probes High power VIS + near UV/IR VIS + UV + IR MID - IR Ultrashort THz (ZnTe, GaSe) shaped spectrally narrowed

30 Slide from Miroslav Kloz Scales of size and time are closely rerated! ms μs ps ms, THz Backbone bulk modes ns ps fs fs-μs, Mid IR, Bond structure (vibration spectroscopy) as Ultrafast optical spectroscopy in bio-molecular dynamics

31 Slide from Miroslav Kloz

32 fs-mid-ir ps-vis ultrashort ~5fs vis Supercontinum probe Actinic pulse (photo trigger) THz Fs transient absorption vis Fs transient absorption mid IR Mixed 2D IR x Raman Transient THz THz pumped transient absorption Slide from Miroslav Kloz

33 DOD Optical probes - Femtosecond Stimulated Raman Spectroscopy (FSRS) for molecular dynamics Example: Protein spectra measured with FSRS (top) and spontaneous Raman (bottom) Narrow band Raman pump Actinic pulse 50 RT wavenumber [D / cm -1 ] irfp682 irfp682m2 Broad band Raman probe 2 77 K - Multi dimensional (2D IR) vibration spectroscopy mapping of intra-molecular interactions excite one vibration and observe effect on the other

34 L1 Laser and sources Timeline RP4/E1 MAC ELIps trex SRS HHG and PXS delivery L1 Stage 1-1 beam - 20 mj Hz -Late 2017 L1 Stage 2-1 beam - >50 mj Hz - Mid 2018 L1 Stage 3-2 beam mj Hz - After 2018 Multipurpose fs-lasers -2 beams -6 mj Hz - 35 fs Dec 2015 Chamber design and purchase Chamber and initial instrument commissioning Design and purchase of advanced modules Instrument design and purchase Instrument commissioning Purchase of initial modules Design and purchase of advanced modules Commissioning of modules Purchase of initial modules Commissioning of initial modules Design and purchase of advanced modules Final commissioning Final commissioning Final commissioning Final commissioning User operations User operations User operations User operations

35 Support systems I: Alignment laser Up and running Coherent Astrella One oscillator, two independent amplifiers 2*6 mj output, each 35 fs at 1 khz To be used for testing, commissioning and initial pumpprobe experiments (methods development) Present location: In HiLase building

36 Support systems II: Bio and Chem labs Labs are located on Floor +1 of the laboratory building BioChemLAB LB.1.05 ChemLAB LB.1.12

37 Current equipment and capabilities environments: chemical fume hood (width: 150 cm) hazardous chemical storage cabinets (corrosives, flammables, toxics) biological safety cabinet/box (width: 120 cm) inert gas glove-box (acrylic, w: 85 cm) with transfer chamber (30 cm) refrigerator-freezer (+4 C/-18 C), deep freezer (-85 C) temperature controlled water bath ultrasonic bath (heated, 3 liters capacity) forced convection ovens / sterilizers (up to +250 C) small unit for purified deionized water (type I) tools: magnetic stir plates, shakers, and a vortexer pipettors centrifuges (small: rpm, large: 4200 rpm) glassware, plasticware starting chemicals (acids, bases, buffer salts, organic solvents) instruments: analytical balance (+/ mg), precision balances (+/- 10 mg) UV-VIS-NIR spectrophotometer ( nm) for liquid cells upgrade for solid sample reflection spectra possible compact fiber spectro-fluorimeter with LED excitation sources primarily for liquid samples optical stereomicroscope (8x 80x magnification, trinocular) can be upgraded with a digital camera a volt-meter for measuring ph, oxido/reduction potential, or selected ions with special electrodes The engineering team s 3D printer will also be located in the ChemLAB

38 BioChemLAB August 2016

39 BioChemLAB August 2016

40 Thank You for your attention Scientific Challenges Conference and user workshop (2015) Speakers for Applications -Shaul Mukamel, UC Irvine -Jochen Küpper, CFEL -Rienk van Grondelle, FU Amsterdam -Kornelius Nielsch, IFW Dresden -John Bozek, Synchrotron Soleil -Christian Bressler, European XFEL -Michael Rübhausen, CFEL/Univ. Hamburg -Tomas Polivka, Univ. of South Bohemia ELI Scientific Challenges meeting 2015

41 Additional slides

42 Photo-activated therapy: proof-of-concept study Slide from Jacinto Sa, Uppsala University 470 nm + Beshoo et al. Chem- Comm. (2008) 3717 Dynamics of copper sensitizer in physiologic solution Photo-oxidation dynamics with DNA Quantification of metal complex participation

43 ! Dry air (N 2 ) <5% relative humidity Gas pressure 1-2 Bar Gas flow 5-10 liter/h Pipe diameter 4mm Water cooler Power Supply 220 V, ~150 W X-ray Eiger X 1M detector operational scheme Model SMC HEC o C; distilled H2O Consume 3 liter/year 1 M pixel 1 khz full frame readout Averaging and compression DECTRIS EIGER X-ray Detector Detector control unit (Dell PowerEdge R820 Server) DAQ and data storage. Data rate up to 10 G bit per second Oscilloscope 1 khz Trigger 5V TTL User computer Up to sixteen 2.5 hot-plug disks SAS, SATA, or SSD max 16x1.2 = 19.2 TB

44 ELI: Extreme Light Infrastructure A European facility opening new avenues to reveal the secrets of matter on ultrashort timescales. ELI is a European Project, involving nearly 40 research and academic institutions from 13 EU Members Countries, forming a pan-european Laser facility to design and commission the most intense lasers in the world for fundamental and applied research. As a users facility. Realized as 3 pillars -ELI Beamlines: Czech Rep. Secondary X-ray and particle Sources -ELI ALPS: Hungary. Attosecond pulses -ELI NP: Romania. Nuclear Physics Will merge into pan-european research infrastructure and users facility after completion Start of operations: 2016 User operations: 2018

45 The LUX beamline: Later driven Undulator X-ray source XFEL prototype. Developped with F. Grüner, DESY MAC user chamber Undulator HCFC Target Electron spectrometer L3 leak extraction Post-target laser diagnostics Pre-target laser diagnostics Beam Wavelength (nm) Pulse energy/ photon number Pulse duration Rep. rate Soft X-ray photons ~5 fs 10 Hz L3 aux mj < 30 fs 10 Hz 45

46 Scientific programs under development in RP4 1: Coherent Diffractive Imaging (CDI) and Atomic, Molecular and Optical (AMO) the multi purpose chamber at the 2 direct beamlines of the HHG source (location 1) 2: Soft X-ray Materials the EUV ellipsometer at the HHG source (locations 1 or 2) 3: Hard X-ray science, diffraction, spectroscopy, imaging and radiation the modular stations on the plasma source beamlines (locations 3 and 4) 4: Optical Spectroscopy, Molecular Dynamics and Pulse Radiolysis + pump the SRS stations and pump beam table Dynamics in the fs to ms range, complex materials and molecules

47 PXS design & output parameters Research Instruments Corporation PXS 3-inch L1 laser beam polychromatic high flux small spot size PXS-BL2 RP4 NEXAFS RP4 radiolysis RP4 imaging HHG LUX SXS Betatron PXS 10 ev 100 ev 1 kev 10 kev 100 kev monochromatic low divergence PXS-BL1 RP4 trxrd Table 1: X-ray source parameters User operation milestone (UOM) 2017 Main emission lines Photons per shot (photons/(4π sr line) or photons/(4π sr Source size < 100 µm Hard X-ray pulse duration (FWHM) 3.3 kev, 10.8 kev, 24 kev, 77keV > 10 9 (up to ) (aim: 10 6 photons on target/pulse in the strongest emission line) < 300 fs

48 ELI Beamlines: Research programs and lasers Research Program Topic Leader 1 Lasers Bedrich Rus 2 X-ray Sources Driven by Ultrashort Laser Pulses Stephan Sebban/ Jaroslav Nejdl 3 Particle Acceleration by Lasers Daniele Margarone 4 Applications in Molecular, Biomedical, Material Sciences Jakob Andreasson 56 Plasma and High Energy Density Physics and Exotic Physics and Theory/simulations Stefan Weber Laser Description/parameters L1 100 mj, 1 khz, < 20 fs, In house development Stage 1: 20 mj (Mid 2017) Stage 2: 1*100 mj within present budget (mid 2018) Upgradeable to 2* 200 mj, (future upgrade) L2 and L3 2 separate PW class lasers: 10 Hz, <30 fs, 30 J. L4 >1 kj (10 PW), several different modes of operation (compression, shaping).

49 Plasma X-ray Source (PXS) Design Schematic

50 ELI: Extreme Light Infrastructure A European facility opening new avenues to reveal the secrets of matter on ultra-short timescales. -ELI is a European Project, involving nearly 40 research and academic institutions from 13 EU Members Countries, forming a pan-european Laser facility, that aims to host the most intense lasers world-wide. As a users facility. Built on 3 pillars ELI Beamlines: Czech Rep. Secondary X-ray and particle Sources ELI ALPS: Hungary. Attosecond pulses ELI NP: Romania. Nuclear Physics Will merge into pan-european research infrastructure and users facility after completion ELI Beamlines first to be ready (At least office building!): - Start moving in to experimental building in early First experiment during 1 st half of 2016 (not main lasers) - Fully operational by end in 2018

51 Time-resolved X-ray Imaging and X-ray fluorescence detection X-ray Imaging Source -> grid -> sample -> detector Imaging application developed mainly for PXS (E1) and Betatron (E2) Fluorescence detection of gold nano-particles (High energy Betatron or Compton radiation) Gold nanoparticles (GNPs) can be attached to antibodies to actively target specific tumor characteristics - Make ideal contrast agents for identifying tumours. Combined with laser-driven hadron therapy: Early cancer detection and treatment

52 Following DNA Chain Extension and Protein Conformational Changes in Crystals of a Y-Family DNA Polymerase via Raman Crystallography Zucai Suo, Ohio State University, and Paul R. Carey. Case Western Reserve Univeristy. Investigation of ion influence (Magnesium ions) in the conformation of different nucleic acid systems (Hepatitis C virus, HIV-TAR hairpin, polynucleotides). Raman spectroscopy Pavla Ottova, Ivan Barvik, Jr., Josef Stepanek. Institute of Physics. Karlova Univezita

53 SEM image of a CEA pancreatic cancer cell (fixed) with 14nm nanoparticles attached to it. Applications on SERS (Surface Enhanced Raman Spectroscopy) and microsensors. Controlling the distance between nanoparticles in nanoparticle aggregates by DNA polymerase. For application on SERS. Marco Lazzarino. IOM. Consiglio Nazionale delle Richerche. Trieste.

54 Two independent HHG beams Atomic, Molecular and Optical (AMO) Sciences Molecule fragmentation with free choice of pump and probe pulses Velocity map images of fragmentation of nitrogen -Ion (left) and electron (right) We aim for down to few-fs molecular dynamics in more complex molecules Parallel monochromator Parabolic mirrors Gratings Parabolic mirrors 2* microfocusing At ELI Beamlines: 2 independent HHG beams, parallel monochromator -> Unlimited 2 color VUV pump-probe 2 color, EUV pump/probe: Roger Falcone Group: Physics Department, University of California, Berkeley T.K. Allison, et al., "Femtosecond Spectroscopy with Vacuum Ultraviolet Pulse Pairs," Optics Letters, Vol. 35, Issue 21, pp (2010).

55 Interface Redistribution of Electronic States What is downfolding? To reduce the manifold of electronic states/bands to one low energy band, where the high energy states screen the low energy properties. Decoupling of low and high-energy degrees of freedom. Metal-Insulator transition Downfolding fails (not only here) Over the whole range the spectral weight is conserved - not for optical frequencies A. Rusydi, M. Rübhausen et al., Phys. Rev. B 78, (2008)

56 Pump and probe beams Versatile pump beams for both plasma diagnostics and user experiments. 56

57 LUX beams design parameters Beam Wavelength (nm) Pulse energy/ photon number Pulse duration Tuneable delay wrt X-ray Δt = t aux t xray Δt < 0 : the aux beam hits the target before X-ray Electrons pc ~10 fs MeV Soft X-ray photons ~5 fs N/A L3 aux mj 30 fs -20 ns to > 100 ns, ps precision -100 to 100 fs, O(fs) precision Ultrashort broadband µj 4 7 fs -20 ns to > 100 ns, ps precision -100 to 100 fs, O(fs) precision THz (optional) x 10 3 O(µJ) O(ps) -10 ns to > 100 ns HHG (optional) O(10 12 ) 10 fs -10 ns to > 100 ns OPA (optional) µj fs Repetition rate: 5 Hz -10 ns to > 100 ns 57

58 MAC: focusing configurations: 1, 2 (3) EUV beams Geometry based on 22 deg OAPs (Sasa Bajt, CFEL, Hamburg) used for sub-micron focusing at FLASH and FERMI 32, 24, 13.5, 6.9 and 4.5 nm OAPs on 6-axes alignment stages In-line microscope

59 MAC: Multi purpose end station for AMO (Atomic, Molecular and Optical sciences) and CDI (Coherent Diffractive Imaging) experiments Aim: Initial AMO experiment: Photo electron THz streaking -Commissioning of base line set up. -Source characterization Collaboration with Maria Krikunova, -Measure temporal characteristics of Technical University Berlin photo-electron emission from molecules, clusters and bio particles Further steps: -Combined Ion and electron spectroscopy -VMI -Aligned/oriented molecules Sample delivery systems: Details under consideration Gas jet Cluster source Aerosol source Controlled molecules Fixed target sample holder (bulk, thin films)

60 MAC: Multi purpose end station for AMO (Atomic, Molecular and Optical sciences) and CDI (Coherent Diffractive Imaging) experiments Own design, interaction chamber based on CLAMP/LAMP All instruments developed to be used on these chambers can be used directly on MAC Sample delivery systems: Details under consideration Gas jet Cluster source Aerosol source Liquid jet Controlled molecules (?) Fixed target sample holder (bulk, thin films)

61 X-ray spectroscopy (emission/absorption) station

62 Excitation energy (ev) Cisplatin coordination with DNA Emission energy (ev)

63 Aquation/hydration Theory Experiment Mono-aqua complex Pt-Cl 2.21 Å; Pt-OH Å Di-aqua complex Pt-(OH 2 ) Å

64 Excitation energy (ev) Coordination with DNA Theory Experiment cis-[pt(nh 3 ) 2 {d(gpg)-n7(1),-n7(2)}] 65% of the aquated drug coordinates with DNA after 24h incubation

65 Cisplatin Pt DOS decreases in buffer Hydration resulted in replacement of chloro-groups Pt DOS increases when DNA is added Changes in Pt DOS with DNA relates to bonding to two guanines 65% of the drug was bonded to DNA after 24h incubation

66 Spectrometer concept

67 Capabilities of BioChemLAB and ChemLAB in target preparation these labs are primarily oriented towards wet sample work, but supporting activities for preparation of solid targets can be performed ChemLAB (LB.1.12) is to be used primarily for storage of chemicals and works with larger volumes of concentrated hazardous liquids (fume hood), preparation of stock solutions is going to take place here BioChemLAB (LB.1.05) is to be used for preparative work on liquid and solid samples of biological, chemical or material nature, it will contain more instrumentation than ChemLAB (although most of the instruments and equipment are mobile and will be likely transferable between the two labs).

68 Current equipment and capabilities blue: likely to be used in target preparations environments: chemical fume hood (width: 150 cm) hazardous chemical storage cabinets (corrosives, flammables, toxics) biological safety cabinet/box (width: 120 cm) inert gas glove-box (acrylic, w: 85 cm) with transfer chamber (30 cm) refrigerator-freezer (+4 C/-18 C), deep freezer (-85 C) temperature controlled water bath ultrasonic bath (heated, 3 liters capacity) forced convection ovens / sterilizers (up to +250 C) see PBS section E.E1.SUPP.EQBL for specification sheets, manuals small unit for purified deionized water (type I) tools: magnetic stir plates, shakers, and a vortexer pipettors centrifuges (small: rpm, large: 4200 rpm) glassware, plasticware starting chemicals (acids, bases, buffer salts, organic solvents) instruments: analytical balance (+/ mg), precision balances (+/- 10 mg) UV-VIS-NIR spectrophotometer ( nm) for liquid cells upgrade for solid sample reflection spectra possible compact fiber spectro-fluorimeter with LED excitation sources primarily for liquid samples optical stereomicroscope (8x 80x magnification, trinocular) can be upgraded with a digital camera a volt-meter for measuring ph, oxido/reduction potential, or selected ions with special electrodes

69 ChemLAB August 2016, south

70 ChemLAB August 2016, north