Outline of Program for Workshops and Plenary Session, October 7-10:

Thursday, October 9, 2014 PLENARY SESSION PROGRAM (Bldg 51 Kavli Auditorium & Bldg. 48 ROB Redwood Conference Room)


Friday, October 10, 2014 Workshops:

  • Characterizing and Controlling Chemical Dynamics -- New Approaches to Resolving Long Standing Questions in Chemical Reactivity: Kelly Gaffney (SLAC SSRL) (Bldg. 51 Kavli Auditorium)
    • Advances in ultrafast x-ray light sources, quantum molecular dynamics simulations, and (bio)-chemical and materials synthesis present new opportunities for addressing long standing and vexing challenges in the characterization and control of chemical reactivity. Progress will require concerted progress in all three areas: experiment, synthesis, and theory. Talks will focus on, but not be limited to, the chemical dynamics of electronic excited states.
    • 8:00 AM Breakfast  
      8:30 AM Kelly Gaffney Welcome and charge
      9:00 AM Thomas Elsaesser TBD
      9:45 AM Villy Sundström TBD
      10:30 AM Coffee Break & Informal Discussion  
      11:00 AM Henrik Lemke TBD
      11:30 AM Philippe Wernet TBD
      12:00 PM Lunch Break & Informal Discussion (Registered Participants Can Pick up Lunch at the ROB Redwood Conference Room Patio)  
      1:00 PM Todd Martinez TBD
      1:45 PM Lin Chen TBD
      2:15 PM Heinz Frei TBD
      2:45 PM Coffee Break & Informal Discussion  
      3:15 PM Martin Nielsen TBD
      3:45 PM Tanja Cuk TBD
      4:15 PM Nils Huse TBD
      4:45 PM Wrap-up  
      5:00 PM Adjourn   


  • Looking Ahead: SAM Developers Forum:  Aina Cohen (SLAC SSRL), Pawel Grochulski (CLS) (Bldg. 48 ROB Redwood Conference Room A/B)
    • The Stanford Automated Mounter (SAM) is an automated system to mount cryogenically cooled protein crystals on a synchrotron beamline. Since its introduction into routine operation at SSRL in 2005, there are now systems based on the SAM design in operation at 6 synchrotrons worldwide. This workshop serves as a forum where the active community of SAM users and developers can meet to exchange ideas and share information about new features and advancements. Topics will cover new hardware, software and experimental methods with eye on the future of capabilities necessary for the next era of crystallographic research.
      8:30 Introductory Remarks (Aina Cohen / Pawel Grochulski)
      8:40 Photon Factory update and overview: Masahiro Hiraki
      9:20 CLS update and overview: Pawel Grochulski
      10:00 Break
      10:20 SRCC update and overview: Frodo Chao 
      11:00 Australian Synchrotron update and overview: Tom Caradoc-Davies, Mark Clift
      11:40 ALS-SIBYLS beamline update and overview: Scott Classen
      12:20 Lunch Break (Registered Participants Can Pick up Lunch at the ROB Redwood Conference Room Patio)
      1:00 SSRL update and overview: Aina Cohen and Silvia Russi (skipping drying cycles)
      1:40 The New Pin Project: Florent Cipriani
      2:20 Discussion Sessions
        Discussion Facilitators: Henry Bellamy, Christine Gee, Scott McPhillips and Edward Snell.    
      3:30 Coffee Break (informal discussions continue)
      3:45 Discussion Sessions
        Discussion Facilitators: Henry Bellamy, Christine Gee, Scott McPhillips and Edward Snell.  
        Discussion Topics:
        1)      Software distribution methods / version control
        2)      System upgrades
        3)      Making SAM faster
        4)      Bar-coded pins or other identification schemes
        5)      Increased capacity (larger dewars – better dewar lids, new containers, new pins?)
        6)      Ideas for tongs redesign (handedness, double tongs, etc)
        7)      Problems (reliability issues?)
        8)      New features / user requests
      5:00 Adjourn


  • Resonant Soft X-ray Scattering:  Jun-Sik Lee (SLAC SSRL) (Bldg. 40 Sycamore Conf Rm)
    • SSRL has developed soft x-ray scattering capability which is a very powerful approach for investigating material sciences. Using the spectroscopic approach via the scattering measurement, we can also obtain microscopic details of materials. The goal of this workshop is to discuss with users ways to improve such capabilities and to expand the soft x-ray scattering program at SSRL. 
    • 8:00 Welcome Donghui Lu (SLAC/SSRL)
      8:10 Introduction:  A new resonant soft x-ray scattering capability at SSRL Jun-Sik Lee (SLAC/SSRL)
      8:30 RSXS Science 1 - Self-organized magnetism in La1-xSrxMnO3 nanowire arrays Peter Abbamonte (UIUC)
      9:10 RSXS Science 2 - Probing complex oxides with synchrotron X-rays Guichuan Yu (U Minnesota)
      9:50 RSXS Science 3 - Periodic and quasiperiodic artificial spin ices: magnetic structure and dynamics Christopher Marrows (U Leeds) 
      10:30 Break (Photo)   
      11:00 RSXS Science 4 - Revealing the dynamics of electronic orderings using time-resolved resonant x-ray scattering spectroscopy Yi-De Chuang (LBNL/ALS)
      11:40 RSXS capability 1 - New Opportunities with Intermediate Energy X-rays at the Advanced Photon Source Jessica McChesney (ANL/APS) 
      12:20 Lunch Break (Registered Participants Can Pick up Lunch at the ROB Redwood Conference Room Patio)  
      1:30 RSXS capability 2 - Soft X-ray scattering activity at Pohang Light Source Jaeyoung Kim (PLS)
      2:10 RSXS capability 3 - Resonant Soft X-Ray Scattering at Canadian Light Source Feizhou He (CLS) 
      2:50 RSXS capability 4 - Unraveling structural, electronic, and magnetic order in the bulk and at interfaces Padraic Shafer (LBNL/ALS) 
      3:30 Break  
      3:45 CXS science 1 - Probing multiferroic materials with Soft X-ray Coherent Diffraction Imaging Richard L. Sandberg (LANL)
      4:25 CXS science 2 - Investigating Spin and orbital moments, magnetic order, and fluctuations dynamics in Fe3O4 nanoparticles assemblies using XMCD and XRMS Karine Chesnel (BYU)
      5:05 Group discussion - future science and development  Jun-Sik Lee (SLAC/SSRL)
      5:30 Adjourn  


  • Sample Delivery Systems: Daniel DePonte (SLAC LCLS) (Bldg. 48 ROB Redwood Conference Room C/D)

    • This workshop will cover sample environment efforts that have been used or are in development for use at LCLS.

    • 8:20 Welcome Daniel DePonte LCLS
      8:30 Liquid injectors- soft lithography nozzle Martin  Trebbin Univ Bayreuth
      8:50 Liquid injectors - 3D printed nozzle Garret Nelson ASU
      9:10 Liquid injectors - cryonozzle Sebastian Goede LCLS
      9:30 Liquid injectors - optimization (No Nozzle? No Party) Ken Beyerlein CFEL
      10:00 Break    
      10:10 Gas phase -mobility selected molecules (Delivery of mobility selected molecules) Henry Benner LLNL
      10:30 Gas phase -aerosol/lens Janos Hajdu BMC Uppsala
      10:50 Gas phase - AMO's equipment Michele Swiggers LCLS
      11:10 Gas phase - controled molecules (Delivery of controlled molecules and particles) Jochen Kupper CFEL
      11:40 Discussion session    
      12:00 Lunch Break (Registered Participants Can Pick up Lunch at the ROB Redwood Conference Room Patio)    
      1:00 XFEL sample delivery overview Joachim Schulz XFEL
      1:30 SACLA sample delivery overview (Sample injector development at SACLA) So Iwata SACLA
      2:00 LCLS sample delivery overview Jake Koralek LCLS
      2:30 Break    
      2:45 Fixed target - Si Chips Matthias Frank LLNL
      3:05 Fixed target - printed spots Allen Orville BNL
      3:25 Fixed target - Catcher Artem Lyubimov  Stanford
      3:35 Fixed targe t- Goniometer Ana Gonzalez SLAC
      3:55 High viscosity jets - cake frosting (Vanguard Developments in FEL Injector technology) Bruce Doak MPI
      4:15 High viscosity jets - MESH (Special Delivery: The Stanford PULSE Institute's Microfluidic Electrokinetic Sample Holder (MESH) and other techniques for SFX) Ray Sierra PULSE
      4:35 High viscosity jets - LCP Dan James ASU
      5:00 Discussion session    


  • Software for Serial Crystallography Data Analysis: Anton Barty (DESY), Thomas White (DESY), Garth Williams (SLAC LCLS) (Bldg. 40 Cypress Conf Rm)

    • This workshop is aimed at users who wish to analyze serial crystallography data from LCLS. One of the key challenges in serial crystallography is obtaining reflection intensities for structure solution and refinement from large datasets consisting of diffraction patterns from thousands of crystals in random orientations. The workshop will provide an overview of available computational tools and software as well as address key issues in data processing and data quality assessment compared to 'normal' synchrotron crystallography. Demonstrations and tutorials of the software packages will be performed where possible to help new users. SFX specific aspects of data analysis including common pitfalls and expert tricks will be discussed. The workshop is intended to be accessible to new users who wish to learn about serial crystallography data processing, as well as experienced users wishing to learn more about the range of available analysis tools and methods. Presenters will be available in the afternoon for more detailed small group discussion. Draft Program:

    • 9:00 AM  Introduction, Data Reduction and Screening (Cheetah) -  Anton Barty
      9:40 AM Indexing and integration using CrystFEL - Tom White
      10:20 AM Break
      10:40 AM  Analysing SFX data using cctbx.xfel: What goes on inside the box - Nick Sauter
                     Real-time analysis using cctbx.xfel - Aaron Brewster
      11:50 AM  SFX data processing using CASS - Karol Nass
      12:30 PM Lunch Break (Registered Participants Can Pick up Lunch at the ROB Redwood Conference Room Patio)
      1:30- 5 PM Hands-on Turorials
      • Users get a chance to actually work with the software and see how it works
        Developers on hand to run tutorials and answer questions
        Assume access to SLAC cluster from users' own laptops
        Lysozyme test data, or data from earlier experiments (for users that have it)


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Tuesday, October 7, 2014 Workshops

Wednesday, October 8, 2014 Workshops

Thursday, October 9, 2014 Plenary Session Program (Bldg. 51 Kavli Auditorium & Bldg. 48 ROB)

Friday, October 10, 2014 Workshops

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Tuesday, October 7, 2014 Workshops:

  • In-situ/Operando Characterization of Soft Materials: Chris Tassone (SLAC SSRL) (Bldg. 48 ROB Redwood Conference Room C/D)
    • As devices based upon soft materials become increasingly complex, there is an increased need for characterization of these materials as they are being formed, as well as while they are in operation. Synchrotron radiation is uniquely positioned to fill this niche as the high energy x-ray sources facilitate the ability to characterize structural and electronic details of these systems in device relevant architectures, as well as during the deposition of these active layers. This workshop will focus on advances within the synchrotron x-ray community which have enabled the in-situ characterization of material formation as well as in-operando characterization of devices based upon soft material active layers.

    • 8:10 AM Chris Tassone (SLAC) - Welcome & Introductions
      8:15 AM Xiaodan Gu (Stanford) -  In Situ X-ray Diffraction Characterization of the OPVs Using A Mini Roll-to-Roll Printer
      8:45 AM Lee Richter (NIST) - In situ studies of organic photovoltaic active layer formation
      9:15 AM Feng Liu (LBNL) – In-Situ Characterization of Morphology Evolution in BHJ OPVs
      9:45 AM David Bucknall (Georgia Tech) - In-situ studies of Applied Fields on Polymer Behavior
      10:15 AM Coffee Break
      10:30 AM Ilja Gunkel (LBNL) - Studying the alignment of block copolymer thin films by in situ grazing-incidence small-angle x-ray scattering
      11:00 AM Detlef Smilgies (Cornell) - Real-time In-situ Studies of Functional Organic Thin Films
      11:30 AM Andrew Spakowitz (Stanford) - Connecting Theoretical Modeling to Structural Characterization of Polymeric Materials
      12:00 PM Lunch Break


  • Progress Toward Single Particle ImagingSoichi Wakatsuki (SLAC), Garth Williams (SLAC LCLS)(Bldg. 51 Kavli Auditorium)
    • In the first few years of x-ray free electron laser experiments, the technique of coherent diffractive imaging has shown great promise toward the goal of imaging singles at near-atomic resolution in three dimensions. In March 2014, SLAC hosted a workshop with members of the imaging community to discuss its role and to develop a roadmap for future enhancements of this method, thereby enabling new scientific discoveries.  We will discuss the status of the technique and summarize the outcomes of the earlier workshop.

    • 8:00 Introduction
      8:10 Plenary Biology: Ed Lattman
      8:40 Plenary Materials Science:  Ian Robinson
      9:10 Summary of March workshop:  Garth Williams
      9:50 Coffee Break
      10:10 Invited contribution: Filipe Maia (Presentation Slides)
      10:30 Invited contribution: Anton Barty
      10:50 Invited contribution: Stephan Kassemeyer
      11:10 Invited contribution: Haiuguang Liu
      11:30 Lunch Break
      13:30 Proposed consortium guidelines: Christoph Bostedt
      14:10 LCLS beamtimes: Sebastien Boutet
      14:30 Open discussions

Tuesday-Wednesday, October 7-8, 2014 Afternoon Workshop:

  • Application of LCLS in Industrial Research: Despina Milathianaki (SLAC LCLS) (October 7-8 PM: This afternoon workshop will begin on Tuesday with a discussion in the ROB Redwood Conference Room A/B followed by a visit to the LCLS experimental hall. On Wednesday afternoon, talks will continue in the ROB Redwood Conference Room A/B.)
    • The Linac Coherent Light Source (LCLS) is the world’s first hard X-ray Free Electron Laser (XFEL) and has enabled new insights into the structure and dynamics of materials at the atomic and molecular scale. New XFELs are planned at multiple facilities around the world, and there is a growing interest in the potential use of these x-ray sources for applied materials science and biology-relevant industrial applications. Specifically, the goals of this workshop are:

      • Describe recent experiments at the LCLS implementing x-ray scattering and imaging techniques in conjunction with advanced optical laser technologies.
      • Identify and address areas of industrial research in materials science and biology that will uniquely benefit from experiments at LCLS.
      • Initiate the formation of an industry user group and identify collaboration pathways with LCLS.
      • Present future research opportunities in the upgraded 100 kHz-repetition-rate LCLS II facility.
    • Tuesday October 7  
      1:00pm Welcome Organizer/LCLS director
      1:15pm LCLS facility overview David Fritz

      LCLS Research Highlights: 

      I. Exotic materials and properties 

      Josh Turner
      2:30pm II. Capturing chemistry in action with LCLS Henrik Lemke
      3:00pm Coffee Break  
      3:30pm Overview of optical lasers at LCLS Alan Fry
      4:00pm Industry partnerships with SLAC Mark Hartney
      4:30pm LCLS tour for industry participants only  
      Wednesday October 8  
      1:15pm III. Advancements in protein crystallography Overview of optical lasers at LCLS Sebastien Boutet
      1:45pm Materials studies at extreme conditions of pressure and temperature Bob Nagler
      2:15pm Industry insights I: materials science using an XFEL David Rugg, Rolls Royce
      2:45pm Industry insights II: drug discovery and XFELs Soichi Wakatsuki
      3:15pm Coffee Break  
      3:45pm XFEL vs. synchrotron light sources: complimentary efforts and answers to scientific questions Jerry Hastings
      4:15pm LCLS II: future capabilities and science Bill Schlotter
      4:35pm DISCUSSION- addressing industrial research questions with XFELs: opportunities and challenges Elizabeth Shotton, Diamond UK
      5:00pm DISCUSSION- access routes for research at LCLS Alan Fry
      5:30pm Closing remarks  

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Wednesday, October 8, 2014 Workshops:

  • Advances in Actinide Science from Synchrotron Spectroscopy (Joint SSRL/ALS Workshop):  Stosh Kozimor (LANL), David Shuh (LBNL/ALS) (Bldg. 48 ROB Redwood Conference Room C/D)
    • Over the past few decades, synchrotron spectroscopy has established itself as one of the most powerful tools used to study actinides and other radioactive elements. As testament, a variety of synchrotron techniques (i.e., EXAFS, XANES, RIXS, and ligand K-edge XAS) have played crucial roles in solving many challenging problems in actinide science, ranging from problems in environmental science and restoration, to nuclear energy, and nuclear forensics. SSRL has historically played a central role in establishing the use of synchrotron spectroscopy for studying actinides. This symposium will focus on how researchers at SSRL continue to use state-of-the-art synchrotron techniques to advance understanding of actinides for future innovation in actinide-based science and technologies. To achieve this goal, we have organized a workshop that includes talks on a wide variety of topics, ranging from the study of actinide fate and transport in the environment to advancing understanding of actinide electronic structure and bonding.
    • 8:00 AM Welcome and Overview Stosh Kozimor & David Shuh
      Environmental Science  
      8:10 AM Spectroscopy and microscopy study of abandoned uranium mine wastes in northeastern Arizona Jose Cerrato Corrales, U. New Mexico
      8:35 AM TBA Sharon Bone, SLAC
      9:00 AM Products of in-situ long term oxidation of biogenic Uraninite Juan Lezama, Stanford U. 
      9:25 AM Break  
      Nuclear Forensics  
      9:40 AM Chemical speciation for forensic science Marianne Wilkerson, LANL
      10:05 AM Ligand K-edge XAS for nuclear forensics Andrew Duffin, PNNL
      10:30 AM Understanding the oxidation and corrosion of plutonium with EXAFS Alison Pugmire, LANL
      10:55 AM Break  
      X-ray Emission Measurements  
      11:10 AM Using Resonance X-ray emission spectroscopy (RXES) at the actinide L3 edge as a probe of f-orbital occupancy and delocalization in multiconfigurational, intermediate valent systems Corwin Booth, LBNL
      11:35 AM High energy resolution X-ray absorption and emission investigations for actinide and lanthanide systems Tonya Vitova, KIT
      12:00 PM Lunch Break (Registrants pick up lunch at ROB Patio)  
      Soft X-ray Science  
      1:15 PM Resolving the issues of 5f covalency and ionicity in UO2 and UF4 James Tobin, LLNL
      1:40 PM Experimental and theoretical comparisons at the oxygen K-edge for d- and f-block metal oxides Stefan Minasian, LBNL
      2:05 PM First principles NEXAFS simulations of nitrogen-donor uranyl complexes Das Pemmaraju, LBNL
      2:30 PM Soft X-ray actinide science and light source developments for actinide science David Shuh, LBNL
      2:55 PM Break  
      Electronic Structure and Bonding  
      3:10 PM Correlating ligand 'softness' with partitioning of minor actinide using solution-phase S K-edge  Angela Olson, LANL
      3:35 PM Investigating the chemistry of technetium in nuclear waste and nuclear waste forms using synchrotron radiation Wayne Lukens, LBNL
      4:00 PM Covalency in lanthanides vs actinides Stosh Kozimor, LANL
      4:25 PM Close and Adjourn Workshop Stosh Kozimor & David Shuh
      6:00 PM Adjourn  


  • In Situ Studies of Inorganic Transition-Metal Complexes: Will Chueh (Stanford), Harold Hwang (SLAC Photon Sciences), (Bldg. 40 Sycamore Conf Rm)
    • Environmental/operando talks spanning materials science/condensed matter efforts with chemical sciences.
    • 8:00 AM William Chueh (Stanford) - Welcome/Introductions
      8:15 AM Shu Yamaguchi (U Tokyo)  -

      In situ hard X-ray PES measurements for polarization at metal electrode/oxide interface            

      9:00 AM Farid El Gabaly (Sandia) -

      In-situ Spectroscopic Imaging of Electrochemical Processes in Batteries and Fuel Cells   

      9:45 AM Coffee Break
      10:15 AM Paul Fuoss (ANL) -  In Operando Studies of Materials Processes
      11:00 AM Eli Rotenberg (LBNL) -

      Electronic properties of Interfaces and thin films of titanates and nickelates      

      11:45 AM Lunch Break
      1:30 PM Dillon Fong (ANL) -  In situ synchrotron studies of complex oxide thin film deposition
      2:15 PM Rob Moore (SLAC) - Growth and in-situ Investigation of the Electronic Structure of Low Dimensional Transition-Metal Complexes
      3:00 PM Coffee Break
      3:30 PM Frank de Groot (U Utrecht) -  In-situ x-ray spectroscopy of 3d transition metal ions
      4:15 PM Joel Donald Brock (Cornell U) -  Enhanced photocatalytic activity induced by surface structural changes in strontium titanate electrodes: An operando study
      5:00 PM Adjourn


  • International Year of Crystallography --X-ray Diffraction Success StoriesSoichi Wakatsuki, Ana Gonzalez, Sebastien Boutet (SLAC) (This 1/2 day workshop will be held in the morning in Bldg. 48 ROB Redwood Conference Room A/B.)
    • 2014 has been designated International Year of Crystallography, in commemoration of the 100th anniversary of the first X-ray diffraction experiments and to acknowledge the role that X-ray crystallography and diffraction have in our understanding on biological, chemical and physical processes and in many technological developments. In this session we will illustrate the impact of X-ray diffraction in several research fields and highlight the role that advanced x-ray sources, such as SSRL and LCLS play in these discoveries. :

    • 8:30-8:40 Welcome & Introductions

      8:40-9:20 James Holton, LBNL/UCSF (History of crystallography)
      9:20-10:00 Marlyn Olmstead, U California Davis (Fullerenes): Unexpected Results From The First 15 Years of Endohedral Fullerene Crystallography
      10:00-10:20 Coffee Break
      10:20-11:00 Michael Levitt, Stanford University (Computational biology):  Birth & Future of Multi-Scale Modeling of Macromolecules
      11:00-11:40 Garth Williams, SLAC (X-ray diffraction at free electron sources)
      11:40-12:20 Jan Kern, LBNL (PSII):  Watching Photosystem II at Work Using fs X-ray Pulses
      12:20 Lunch Break


  • LCLS Detector DevelopmentGabriella Carini (SLAC) (Bldg. 51 Kavli Auditorium)
    • This workshop will provide a short overview of basic detection principles and systems available at LCLS. Hands-on tutorials on CSPADs and the new ePix cameras will follow. Applications of these detectors at SSRL will also be discussed. Participants will get an introduction into how to take and apply calibration data, use online monitoring to assess their data and tune their experimental setup in real time, etc.

      The goal of the workshop is to provide a basic training on detectors for both CW and pulsed sources. By attending this workshop, users will learn how to efficiently collect good quality data. The information provided will help users to write proposals and design their experiments at LCLS.

    • Users are encouraged to contact us with topics for discussions.
      8:00 am – BES-ADR Program Perspective on Detector R&D -  Eliane Lessner (DOE BES)
      8:30 am - How a detector works - Sven Herrmann (SLAC)
      9:00 am – Detectors in use at LCLS - Gabriel Blaj (SLAC)
      9:30 am – Introduction to hands-on tutorial - CSPAD and ePix: what to expect? - Kurtis Nishimura (SLAC)
      10:00 am – Coffee break
      10:15 am - Hands-on Tutorial
      11:30 am – Data collection, handling and analysis: a detector perspective - Philip Hart  (SLAC)
      12:00 pm - The challenges of detector production - Astrid Tomada (SLAC)
      12:15 pm – Outlook on detector plans - Gabriella Carini (SLAC)
      12:30 pm - Adjourn and group photo


  • LCLS Data Collection, Diagnostics, Analysis & InterpretationAmedeo Perazzo (SLAC) (Bldg. 51 Kavli Auditorium) NOTE: NEW START TIME 1:30 PM!
    • 1:30 PM Online Data Analysis: AMI - Jana Thayer (Presentation Slides)
        Using the LCLS point-and-click monitoring application for analyzing data on-the-fly (could use real hw for the demo from the detector session in the morning)
      2:15 PM Online/Offline Data Analysis: psana - Chris O'Grady

      Demo of simple python-based scripts for analyzing LCLS data online/offline with parallelization.

      3:00 PM Data Management - Igor Gaponenko
        Electronic logbook, data storage policies, data migration, data translation, experimental group management
      3:25 PM Coffee Break
      3:40 PM Software development environment - David Schneider

      SCONS release/package structure, writing libraries, psana user modules and command line scripts, incorporating 3rd party code

      4:05 PM Using the HDF5 translator - David Schneider

      Working with hdf5 files, filtering data dynamically with user code, adding arrays to the translation, faster translation with split-scan

      4:35 PM Detector calibration and metrology - Mikhail Dubrovin
        How to manage the calibration steps, how to use the detector geometry during analysis
      5:05 PM Collaborating with the data analysis group - Chris O'Grady

      Survey of available psana python/C++ algorithms, user repository for sharing code, future directions.


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