IMPROVED SOFTWARE AND METHODS FOR DATA COLLECTION

Brookhaven Science Assoc-Brookhaven Lab, Upton NY

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Abstract

This subproject is one of many research subprojects utilizing the resources provided by a Center grant funded by NIH/NCRR. The subproject and investigator (PI) may have received primary funding from another NIH source, and thus could be represented in other CRISP entries. The institution listed is for the Center, which is not necessarily the institution for the investigator. Objectives [unreadable]The objectives stated in the recent renewal proposal are these: We will develop a versatile web-based job-queueing system to allow asynchronous off-site control of the automated data-collection process, we'll develop and disseminate true remote operation of all of our beamline systems, we will continue in the international collaboration to produce the software named EDNA for autonomous and intelligent data collection, will incorporate the mini-kappa orienters on several of our diffractometers to provide automatic multi-pass data collection with complete data sets and true redundancy, and will work to extend the capabilities of our EPICS systems. Results [unreadable]Methods to provide beam time to users: We try continually to promote new and more flexible ways to provide beam time. In addition to the Rapid access, the Quick project, Mail-in, and regular General User time, the asynchronous, web-based, job-queueing system affectionately known as "Q" is in place at X29 and ready to be used. This mode of access targets the Proprietary Users who would like to be able to send crystals for study, but would not like either to have to visit for the data collection, or to attempt to take data remotely. Until now we have been vexed with the problem that we may not do scientific work for industrial crystallographers without endangering our contracts or their intellectual property. The "Q" scheme will be that these workers would ship mounted crystals in automounter cassettes (pucks). One of our technical workers would monitor the requests queued up in the Q system, would install the appropriate cassettes in the automounter, and would push the GO button. When the Q system had finished its job, it would alert the user. The user then has the option to retrieve her results, or to issue new requests to be put into the queue. Details of software development: The DNA software package has undergone a restructuring and is now called EDNA. The EDNA prototype was released in August 2008 and was integrated into CBASS in September. The program has become an important tool for Mail-in work. John Skinner attended an EDNA developer's workshop at the ESRF in October. "Q", an asynchronous, remote-access method, has been developed to the point that we are ready for outside customers. We find that automated sample alignment is reproducible so that users will be able to select different positions of a loop or crystal on which to center by looking at previously collected diffraction images. We have developed web-based interfaces to the experiment to provide this control. We've built a Linux-based EPICS IOC to control our ADSC detectors. This IOC uses the areaDetector module written at the APS. The same module is also being used for control of a new high-resolution Firewire camera that is used for crystal viewing. The OceanOptics USB4000 spectrophotometer employed in our spectroscopy facility has been put under EPICS control and has been integrated with CBASS so that absorption data can be collected during diffraction experiments. Having the spectrophotometer control and readout served through EPICS has given us the ability to control it through multiple EPICS clients both in and out of the hutch. With the original SpectraSuite software supplied by the vendor, we were limited to control from a single workstation. There have been several notable improvements to PXDB, including the merging of Rapid Access and PASS Current Cycle requests, the incorporation of RapiData registrations, the inclusion of Spectrophotometer usage, and very flexible scheduling of beamline use. Plans[unreadable]Software development: We plan to put Omega axis control, and shutter control and synchronization under EPICS. Since our detectors are already under EPICS control, this will allow us to control data collection entirely through EPICS, possibly through the use of State Notation programs. We are prepared to offer full remote operation employing the NX (No-Machine) client. We will offer asynchronous remote ("Q") access to our users. Further improvements will be made to CBASS and PXDB to support diffraction experiments that include the use of the Spectrophotometer. We will continue to incorporate new features of EDNA into CBASS and work with the EDNA developers to refine and augment that software. Significance [unreadable]This group has thriven over the decades by being resolutely innovative in both software and flexibility in providing for the needs of experimenters.