Squirrel Overview Donna Sueper June, 2007 Aerodyne, University of Colorado, Boulder

Outline Squirrel Motivation What, Why, How Squirrel Analysis Flow Chart Outline major steps, Quick & Complete Analysis Squirrel Features AMS Igor Panel Screen Shots, Resulting Graphs Squirrel Future Bug list & Feature requests Closing Remarks

SQUIRREL (SeQUential Igor data RetRiEvaL) is an AMS data management and analysis tool. It is collection of code using the Igor software program. Silke Hings, Frank Drewnick James Allan, Jonny Croiser Ed Dunlea, Donna Sueper Tim Onasch And many other AMS Users! Ongoing, collaborative effort What is Squirrel?

Why Squirrel? Aerodyne AMS generates large data sets * Not feasible to load all data into memory * The squirrel approach is to load sufficient data for task at hand (diagnostics, quick look…) Familiarity with Igor * Publication-quality graphs * Users can write custom code Recreation of James Allan’s quad program * Generates mass spectra averages, size distributions, time trends; uses same frag list and batch files

How does Squirrel work? Access Raw HDF files generated from DAQ * HDF is a general purpose file format for storing scientific data * Raw data remains on the disk in randomly accessible HDF format Create intermediate HDF files (pre-processing) * Files name example: AMS_intermediate_ hdf * Some operations which create intermediate files: conversion to Hz, stick recalculation, application of DC markers for PToF size distributions Select runs to analyze via Todo waves * Todo waves are made up of run numbers, have a special format * For quad users, Todo waves are generalized and versatile mask waves

How does Squirrel access data? Intermediate HDF files, written to disk, hold processed MS and PToF data Pre-processed data include open and closed MS sticks (MSSOpen, MSSClosed, MSSDiff, raw MS spectra (MSOpen, MSClosed, MSDiff), PToF sticks (PToF_Stick) and PToF raw (PToF) spectra. MSSDiff_p matrix stays in memory MSSDiff_p = stick values of difference spectra, rows are run #s, columns are m/z. The ‘_p’ indicates that it is ‘pre-processed’. This has implications for how to organize, store Igor experiments! RAW DATA REMAINS UNMODIFIED in original HDF files

Screen Shots AMS Panel Select Data to Act Upon Create, view todo waves Is it done yet? Select Analysis Action * Always read top to bottom, left to right * Buttons make things go * Checkboxes indicate options * Gold buttons are popular * Most default setting are appropriate * Italicized items aren’t functional Squirrel Credits, Web link Manipulate Output, Other Info

Get Index Pre-Process HDF Index Tab Quick Look PToF Tab time series, avg spectrum image, avg size dist, size binned spectrum _p data (DAQ sticks) MS Tab Squirrel Data Analysis Flow Chart

Screen Shots HDF tab Output Get Index Output = Diagnostics Plot Pre-Process Output = History Window Get Index Pre-Process _p data

Screen Shots MS Tab PToF Tab image, avg size dist, size binned spectrum _p data time series, avg spectrum MS Tab

Screen Shots PToF Tab image, avg size dist, size binned spectrum _p data time series, avg spectrum MS Tab

Get Index Pre-Process HDF Index Tab Quick Look PToF Tab time series avgs, etc. size dist, mass spec, image, etc. _p data (DAQ sticks) Complete Look Pre-Process HDF Index Tab Get Index Check m/z calibration _p data (recalc sticks) m/z fitting params MS Tab Check baseline baseline fitting params Squirrel Data Analysis Flow Chart PToF Tab time series avgs, etc. size dist, mass spec, image, etc. MS Tab Modify SI Ion_user

Screen Shots Check m/z calibration Choose which peaks to fit View peak fits for individual runs View fit info for many runs Filter out bad runs

Screen Shots Check baseline Choose stick compliment parameters Choose fitting parameters View many runs View details of one run

Screen Shots Modify SI Change these values IF daq values wrong

Get Index Pre-Process HDF Index Tab Quick Look PToF Tab time series avgs, etc. size dist, mass spec, image, etc. _p data (DAQ sticks) Complete Look Pre-Process HDF Index Tab Get Index Check m/z calibration Corrections Tab _p data (recalc sticks) m/z fitting params MS Tab Check baseline baseline fitting params Squirrel Data Analysis Flow Chart PToF Tab time series avgs, etc. size dist, mass spec, image, etc. MS Tab Modify SI Ion_user Frag Checks Tab Tweak Frag table Do Corrections corr_fact Calc Loadings Airbeam PToF _p data (dc marker) Loading waves Diagnostics Plot

Screen Shots Corrections - Airbeam

Screen Shots Corrections - PToF

Screen Shots Frag Checks

Get Index Pre-Process HDF Index Tab Quick Look PToF Tab time series avgs, etc. size dist, mass spec, image, etc. _p data (DAQ sticks) Complete Look Pre-Process HDF Index Tab Get Index Check m/z calibration Corrections Tab _p data (recalc sticks) m/z fitting params MS Tab Check baseline baseline fitting params Squirrel Data Analysis Flow Chart PToF Tab time series avgs, etc. size dist, mass spec, image, etc. MS Tab Modify SI Ion_user Frag Checks Tab Tweak Frag table Do Corrections corr_fact Calc Loadings Airbeam PToF _p data (dc marker) Loading waves Diagnostics Plot

Version 5.05 or more of Igor HDF5 xop to be placed in your Igor Extensions folder Latest Squirrel software, a packed Igor template ToFAMSResources/ToFSoftware/SquirrelInfo/ ( Donna Sueper for the username and password for downloading) What do I need to do to use Squirrel?

Implement existing feature requests * Journal interface * Misc panel & graph tweaking What is next for Squirrel? Continued bug fixing

Where can I go for more Squirrel info? ToFAMSResources/ToFSoftware/SquirrelInfo

Thanks to fellow coders Wearesquirrel ! Special Thanks to James Allan Thanks in advance for the ongoing collaboration Thanks!