Audit Report and Requirements of Mantid Software from the Molecular Spectroscopy Group (2013)

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1 Audit Report and Requirements of Mantid Software from the Molecular Spectroscopy Group 1. Current Status (2013) The current status of the data analysis software, Mantid, corresponding to each group instrument is given below: 1.1. QENS Spectrometers (IRIS and OSIRIS): complete 95% TOF to Energy (ω) reduction is complete TOF to d- spacing reduction is complete for both spectroscopy and diffraction modes. Reduction of detector angle information to momentum transfer (Q) to generate S(Q,ω) is complete Generation of calibration and resolution files and integration on monitors are complete Extracting monitor information and integration on monitors are complete. complete 75% Convolution with instrument resolution, Fourier transform and integrations are complete Fitting with various functions and background removal are on- going Beta version of calculations of absorption corrections and applications of those corrections in data analysis are available Statistical analysis using Bayes method is under beta- testing. complete 10% The beta version of the new interface with nmoldyn is available in Indirect interface of Mantid complete 75% Graphical output of data through 1D, 2D, XYZ and contour plotting are of publication quality Temperature Vs. elastic window scan and MSD plot are complete. More improvements are on- going INS Spectrometer (TOSCA) complete 90% TOF to Energy (ω) reduction is complete TOF to d- spacing reduction is complete for spectroscopy mode Extracting monitor information and integration on monitors are complete

2 Not in requirements Has not been started complete 95% Graphical output of data through 1D, and 2D plotting are of publication quality 1.3. ev Spectrometer (VESUVIO) complete 20% Data will remain in TOF mode after reduction for scientific reasons. Beta version is undergoing on testing. Diffraction data has been reduced to d- spacing for a single bank of detectors, more to be added. complete 20% The beta version of the mass selective convolution routine for fitting the reduced spectrum is available. Has not been started complete 30% Graphical output of reduced data through 1D, and 2D plotting are available. But not of publication quality 2. Requirements and Future Goals From the above results it is obvious that more works to be done for VESUVIO. Therefore in the future outlook we have kept VESUVIO as a priority instrument. Please note that multiple scattering corrections is a Mantid wide initiative and we will be part of that ev Spectrometer (VESUVIO) Short Term Goals (1year) Data reduction using command line mode and GUI Reduction of diffraction data including all detector banks Diagnostic routines, such as integration over monitors Preliminary fitting routines with mass selective convolution No short term requirement Publication quality 1D and 2D plotting out of reduced and fitted data

3 Medium Term Goals (2-3 years) Calibration, resolution and diagnostic routines Calculations of multiple scattering corrections using gamma correction method Improvements of fitting routines Interfacing with CASTEP for calculation of spectrum width Publication quality 1D and 2D plotting out of reduced and fitted data Long Term Goals (5 years) Deconvolution of data to reduce signal to noise ratio using Stochastic analysis. This will help to enhance data quality. Calculations of multiple scattering corrections using Bayesian and Monte Carlo approach Improvements of fitting routines Interfacing with VASP for calculation of spectrum width Publication quality XYZ and 3D plotting 2.2. QENS Spectrometers (IRIS and OSIRIS): Short Term Goals (1year) Having option to normalise spectrum by monitors Having resolution files independent of calibrations Data reduction using command line mode and GUI Output of convoluted results before fitting Robust statistical analysis routines Data analysis using command line mode and GUI More robust routine for interfacing with nmoldyn Interface routine to calculate VDOS from CASTEP output *.phonon files.

4 Plot quality of some new GUI implemented, such as JumpFit, need improvements Medium Term Goals (2-3 years) Deconvolution of data to reduce signal to noise ratio using Stochastic analysis. This will help to enhance data quality. Multiple scattering corrections with Mantid initiative A master script for data reduction and preliminary analysis Robust routine for statistical analysis and absorption corrections Improved interface with nmoldyn Interfacing with CASTEP, VASP, DLPOLY Interfacing with molecular visualization software pymol Long Term Goals (5 years) Should be completed in one year Multiple scattering corrections with Mantid initiative Upgradation of statistical analysis routines and absorption corrections More improved interface with nmoldyn, CASTEP, DLPOLY, VASP for calculation of spectrum Publication quality XYZ and 3D plotting 2.3. INS Spectrometer (TOSCA) Short Term Goals (1year) Having option to normalise spectrum by monitors Data analysis using command line mode and GUI Interface routine to load spectrum from aclimax *.csv output. No requirements Medium Term Goals (2-3 years)

5 Calibration and diagnostic routines Data reduction using command line mode and GUI Routine and GUI to analyse TFXA and TOSCA- 1 data Convolution data with resolution functions Interfacing with CASTEP, VASP to calculate VDOS Interface routine to load Raman spectrum from Renishaw output. Interfacing with molecular visualization software pymol Long Term Goals (5 years) No requirements Multiple scattering corrections with Mantid initiative More improved interface with CASTEP, VASP and CRYSTAL for calculation of VDOS Develop S(Q, ω) simulator beyond aclimax and extract spectrum from CASTEP, VASP, CRYSTAL output More improved visualizations through interfacing with pymol or related software

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