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autoSaint Software Design Description

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1. RN database Filestore file og Spectra file Processing Results Figure 1 autoSaint components The main component is the autoSaint executable This executable contains all of the functionality described in this SDD It accesses the data stored on the relational database server Oracle SQL and on the file based data store e g spectra files The relational data store holds the software configuration processing parameters part of the input data and processing results The file based data store holds the spectra based data input spectra baselines SCACs 21 May 2008 IDC Page 8 2 1 Software decomposition The architectural software decomposition of the autoSaint software is shown in Figure 2 autoSaint Pipeline Wrapper 5 Scientific autoSaint Pipeline Wrapper contains the main function of the autoSaint executable It defines the processing pipelines for particulate and Xenon samples It calls library functions to parse the configuration and processing parameters read input data execute the processing steps and to store processing results Calculations Library Additional Scientific Calculations Library contains the scientific radionuclide calculations It has no direct access to the databases Input data are prepared by the fun
2. SELECT CAST NVL MAX REVISION 0 AS NUMBER 11 1 FROM GARDS_PRODUCT WHERE SAMPLE_ID ssampleId AND TYPEID SproductTypeld DELETE GARDS_PRODUCT WHERE SAMPLE_ID sampleId AND TYPEID SproductTypeld INSERT INTO GARDS_PRODUCT SAMPLE_ID FOFF DSIZE DIR DFILE REVISION TYPEID AUTHOR MODDATE VALUES sampleld Soffset size Spath Sfilename SrevisionNumber sproductTypeld auto_SAINT to_date ScurrentDateTime YYYY MM DD HH24 MI SS 3 4 4 4 Prepare Data For and Parse Results of LC Calculation Sample spectrum baseline and the resolution array are prepared for the LC calculation the same way as for the baseline calculation described in section 3 4 4 2 3 4 4 5 Prepare Data For and Parse Results of Calibration and Competition Inputs required by calibration and competition algorithms are prepared 21 May 2008 IDC Page 46 SQL queries used in calibration and competition SELECT GARDS_SAMPLE_DATA SAMPLE_ID FROM GARDS_SAMPLE_AUX GARDS_SAMPLE_DATA WHERE GARDS_SAMPLE_DATA SAMPLE_ID GARDS_SAMPLE_AUX SAMPLE_ID AND SAMPLE_REF_ID SELECT SAMPLE_REF_ID FROM GARDS_SAMPLE_AUX WHERE SAMPLE_ID Ssampleld AND GARDS_SAMPLE_DATA SAMPLE_ID lt gt sampleld AND DETECTOR_ID Sdetectorld ORDER BY GARDS_SAMPLE_DATA ACQUISITION_STOP SELECT REFPEAK_ENERGY FROM GARDS_REFLINE_MASTER WHERE DATA_TYPE SdataType AND SPECTRAL_QUALIFIER tralQualifier AND CALIBRATION_TYPE calibrationType OR CALIBRATION_
3. A Laurantian is the mean of Gaussians computed around the energy of a given peak The Laurantian is parameterized with a parameter named gamma When gamma is set to 0 the Laurentian is reduced to a pure Gaussian In the algorithms used for Xe isotope determination the gamma parameter value is set to 15 518870 The Laurentian is computed as follow Laurantian ener 1 99 Sum j 99 gaussian ener mu i sigma where ener energy of the computed channel mu i Gassian centroid for the i indices sigma Gaussian sigma value Gaussians are distributed around mu0 according to the i indices by using the following law mu i mu0 gamma 500 tan i 100 0 5 pi 21 May 2008 IDC Page 28 3 3 Additional Calculations Library 3 3 1 Overview The Additional Calculation Library contains additional radionuclide calculation functions needed to perform the processing pipeline like a categorization and a QC check These functions are used by a Pipeline Wrapper to execute the processing steps 3 3 2 Dependencies The Additional Calculations Library depends on the Infrastructure Library to perform logging and to access the configuration The interfaces to the library are defined by their respective header files The input data are prepared and the outputs parsed by the Supporting Functions Library and the Data Access Library functions 3 3 3 Requirements There are no explicit requirements listed in AUTO_SAINT_SRS an
4. s The design of Pipeline Wrapper functionality without needing a GUI or any other interface software The software shall be able to process 20 samples Each sample can be processed by a simultaneously with each sample being different instance of the autoSaint There processed with different parameters is no limitation on the number of It shall be possible to automatically process 20 foSaint instances running in parallel sets of sample data simultaneously apart from those imposed by the operating system and or database The software shall require a user ID and User access control is performed using password before starting the automated the database login credentials defined in processing the software configuration or on a command line See section 3 1 4 2 1 28 April 2011 IDC Page 13 Requirement Addressed by The software shall have the capability to read the password from a file User access control is performed using the database login credentials It is possible to read them from a file See section 3 1 4 2 1 The software shall allow the user to specify a Whether the default login or a specific login should be used b The sample IDs to process a Only the DB login is used covered by set of requirements defining the database login credentials b See section 3 1 4 2 1 If during initialization the current user is the super user then the software shall generat
5. 2 3 General Implementation The general requirements affecting the design of the autoSaint software which are not specified by the detailed design description are listed in the section 2 3 1 and are addressed in the section 2 3 2 2 3 1 Requirements General implementation requirements affecting the architecture as specified in AUTO_SAINT_SRS and AUTO_XE_SAINT_SRS 1 The software shall be implemented in ANSI C 2 It shall be possible to regenerate all executables using GNU auto tools 3 The software shall compile correctly without warnings with both the Sun workshop compiler version 6 2 or higher and the GNU C compiler version 3 4 0 or higher Note Sun workshop compiler compatibility is no longer required 4 The software shall compile correctly with the GNU C compiler on both Solaris and Linux platforms Note Solaris compatibility is no longer required 5 The source code shall meet the requirements specified in the IDC_CS_2002 6 The software shall be written in a modular fashion so as to be extendable and to allow alternative calculation methods to be added 7 The software shall be able to execute and completely meet all requirements on a Sun Blade 1500 sparc or better 1Gb RAM running Solaris version 9 or later Note Sun Solaris compatibility is no longer required 8 The software shall be able to execute completely meeting all requirements on a 1 7 GHz Pentium 4 processor with 256 MB of RAM running L
6. CONC CONC_ERROR MDC MDI LC VALUES Ssampleld SmethodId nuclideld concentration sconcentrationUncertainty NULL mdi 1lc INSERT INTO GARDS_XE_RESULTS SAMPLE_ID METHOD_ID NUCLIDE_ID CONC CONC_ERR MDC MDI NID_FLAG LC LD SAMPLE_ACT COV_XE_131M COV_XE_133M COV_XE_133 COV_XE_135 COV_RADON VALUES Ssampleld SmethodId nuclideld concentration sconcentrationUncertainty mdc NULL SnidFlag slc ld activity covXel31M ScovXe133M covXe133 covXe135 covRadon INSERT INTO GARDS_XE_UNCORRECTED_RESULTS SAMPLE_ID METHOD_ID NUCLIDE_ID CONC CONC_ERROR DC MDI LC VALUES Ssampleld SmethodId nuclideld concentration sconcentrationUncertainty smdc NULL 1c 21 May 2008 IDC Page 50 3 5 Infrastructure Library 3 5 1 Overview The Infrastructure Library contains functions used to access the software configuration write log entries and handle errors This library is used by all other components of the autoSaint software 3 5 2 Dependencies The Infrastructure Library depends on the Data Access Library to read the configuration entries defined in the SQL database The interface to the library is defined by its respective header file 3 5 3 Requirements Table 7 Requirements allocated to Infrastructure Library be reduced to a minimum Requirement Addressed by The software shall flush the write buffer every 3 5 4 2 time a message is writte
7. Y Y YES N Enables QC 10 days drift check QCDRFITMRP Boolean YES NO Y Y Y YES N Enables QC MRP check QCDTIME Boolean YES NO Y Y Y YES N Enables QC decay time check QCECR Boolean YES NO Y Y Y YES N Enables QC ECR check Boolean YES NO Y Y Y YES N Enables QC Ba 140_MDC and oe Be7_FWHM checks QCFLOW Boolean YES NO Y Y Y YES N Enables QC Flow check QCFLOW300 Boolean YES NO Y Y Y YES N Enables QC flow 500 check QCFLOWGAPS Boolean YES NO Y Y Y YES N Enables QC flow gaps check QCFLOWZERO Boolean YES NO Y Y Y YES N Enables QC flow zero check QCIDs Boolean YES NO Y Y Y YES N Enables QC IDs check QCPRELIMINA Boolean YES NO Y Y Y YES N Enables QC preliminary samples RYSAMPLES check QCRTIME Boolean YES NO Y Y Y YES N Enables QC reporting time check Float Floating 1 N Refline delta threshold coefficient a of REFLINETHRE HORDA point a be in the reference peak search number REFLINETHRE Float Floating Y Y Y 000 IN Refline delta threshold coefficient b of point 5 a bc in the reference peak search SHOLDB number RESOLUTION Comma Floating Y Y IN N Resolution calibration coefficients in CALIBRATION separated point the form c0 cl1 cn error COEFFS list of numbers floats 21 May 2008 IDC Page 62 Name Type Values Allowed Description i gt range m E
8. lt q where q is a configurable confidence level default value 95 If the condition is satisfied the candidate is qualified to enter the competition For the candidates that passed the shift test a score is calculated as score max Aenergy channel where a and b are the channels at the energies a lt channel lt b defining the scoring energy range These energies are configurable separately for particulate and Xenon samples The candidate with minimal score wins 21 May 2008 IDC Page 38 3 3 4 6 2 Resolution competition The resolution competition is based on the winning energy coefficients from the energy competition and on reference peaks found in the peak search for resolution competition First the command line parameters are evaluated o If the resolution coefficients for the processing are specified on the command line these are used and no other resolution competition is performed o If the resolution competition winner is specified on the command line it is used and no other resolution competition is performed If neither the coefficients nor the competition winner is specified as the command line parameter the following algorithm applies The algorithm is similar to the one used for energy competition INITIAL coefficients are tested for a shift using the F 2 1 based on data from the polynomial fitting The test is performed using the condition F 7 n lt q Where q isa configurable confidence level de
9. 0 9 MANUALBAS String Up to 250 N Path to manual baseline file ELINE characters MANUALDB String Upto250 Y Y N N Manual Data Source characters MANUALDB String Up to 250 ylyIn N Manual DB Password PASSWORD characters MANUALDB String Up to 250 Y Y IN N Manual DB User USER characters Floating Minimal plausible competition score AO ings point Y Y Y 01 N TIONSCORE number MIN Integer Minimal number of reference peaks CALIBRATION Integer number Y Y Y 10 N needed for the calibration PEAKS NUCLIDDETE Float Floating Y Y Y 0 2 N Detectability threshold in nuclide CTABILITYTH point identification RESHOLD number OVERWRITE Boolean YES NO NO YES to overwrite existing results QAREATHRES Integer NUMBER 2500 N Area threshold in the reference peak HOLD search for QC samples 28 April 2011 IDC Page 61 Name Type Values Allowed Description i gt range in 3 E v gt 5s 23 Q s 2 BA O A A QCAIRVOLUME Boolean YES NO Y Y Y YES N Enables QC air volume check QCATIME Boolean YES NO Y Y Y YES N Enables QC acquisition time check QCCAT Boolean YES NO Y Y Y YES N Enables QC auto category check N Boolean YES NO Y Y Y YES N Enables QC collection gaps check QCCTIME Boolean YES NO Y Y Y YES N Enables QC collection time check QCDRIFTIOD Boolean YES NO Y
10. 4 1 Calculate Baseline The goal of this function is to compute the level of noise across the whole spectrum It is based on the lawn mower algorithm which cuts out each peak identified in a given energy range with respect to the slope of the selected spectrum area Before and after applying the lawn mower algorithm the selected part of the spectrum is smoothed The number of times the lawn mower algorithm is applied depends on the part of the spectrum that is considered The energy boundaries and the number of passes are configurable for each detector ID and data type and it is defined in the GARDS_BASELINE database table The following Table 2 shows the working example number of passes of the lawn mower algorithm used for each part of the spectrum Different configurations can be defined for different types of spectra Table 2 Number of passes of lawn mover NR of passes Energy minimum Energy maximum Other condition 4 55 spectrum gt 1 2 63 65 5 62 70 15 67 79 28 April 2011 IDC Page 21 NR of passes Energy minimum Energy maximum Other condition 15 67 96 2 95 120 2 117 138 4 130 160 A 4 504 516 4 2355 2390 10 155 Description of Lawn mower algorithm For each channel j we define a channel interval j 51 j 62 where 61 and 02 are the equivalent in channels of 2 FWHM j If the channel j happens to be the one
11. ENERGY_ERR ABUNDANCE ABUNDANCE_ERR ENERGY FROM GARDS_NUCL_LINES_LIB WHERE NAME nuclideName AND KEY_FLAG 1 LECT NUCLIDE_ID TYPE HALFLIFE HALFLIFE_SEC FROM GARDS_NUCL_LIB WHERE NAME nuclideName SQL queries used when storing results UPDATE GARDS_PEAKS SET IDED 1 WHERE SAMPLE_ID Ssampleld AND PEAK_ID IN SELECT DISTINCT PEAK FROM GARDS_NUCL_LINES_IDED WHERE SAMPLE_ID S sampleld DELETE FROM GARDS_NUCL_LINES_IDED WHERE SAMPLE_ID sampleld INSERT INTO GARDS_NUCL_LINES_IDED SAMPLE_ID STATION_ID DETECTOR_ID NAME ENERGY ENERGY_ERR ABUNDANCE ABUNDANCE_ERR PEAK ACTIVITY ACTIV_ERR EFFIC EFFIC_ERR MDA KEY_FLAG NUCLIDE_ID CSC_RATIO CSC_RATIO_ERR CSC_MOD_FLAG ID_PERCENT VALUES ssampleId SstationId Sdetectorld SnuclideName Senergy SenergyUncertainty Sabundance SabundanceUncertainty Speak Sactivity SactivityUncertainty Sefficiency sefficiencyUncertainty Smda SkeyFlag SnuclideId cscRatio ScscRatioUncertainty cscModFlag SidPercent DELETE FROM GARDS_NUCL_IDED WHERE SAMPLE_ID sampleld INSERT INTO GARDS_NUCL_IDED SAMPLE_ID STATION_ID DETECTOR_ID NAME NID_FLAG SELECT DISTINCT SAMPLE_ID STATION_ID DETECTOR_ID NAME 1 FROM GARDS_NUCL_LINES_IDED WHERE SAMPLE_ID Ssampleld INSERT INTO GARDS_NUCL_IDED SAMPLE_ID STATION_ID DETECTOR_ID NAME NID_FLAG SELECT Ssampleld stationId Sdetectorld NAME 0 FROM GARDS_NUCL_LIB WHERE GARDS_NUCL_LIB TY
12. GARDS_SAMPLE_DATA ACQUISITION_REAL_SEC 28 April 2011 IDC Page 41 Symbol Data source To GARDS_SAMPLE_DATA ACQUISITION_START GARDS_SAMPLE_DATA COLLECT_STOP 24 60 60 A log 2 A log where f is half life in seconds t GARDS_NUCL_LIB HALFLIFE_SEC Sy GARDS_SAMPLE_DATA QUANTITY Table 5 Data sources for Xenon activity calculation Symbol Data Source Ay Area of the peak from the Xenon analysis results Aier Area uncertainty from the Xenon analysis results CCF Constant 1 Y GARDS_XE_NUCL_LINES_LIB ABUNDANCE eff 1 Detector efficiency at peak energy eff rien 1 of the detector efficiency T GARDS_SAMPLE_DATA ACQUISITION_LIVE_SEC T GARDS_SAMPLE_DATA COLLECT_STOP GARDS_SAMPLE_DATA COLLECT_START 24 60 60 a GARDS_SAMPLE_DATA ACQUISITION_REAL_SEC a GARDS_SAMPLE_DATA ACQUISITION_START GARDS_SAMPLE_DATA COLLECT_STOP 24 60 60 A log 2 A logt2 where f is half life in seconds GARDS_XE NUCL_LIB HALFLIFE_SEC Sa GARDS_SAMPLE_AUX XE_VOLUME 0 087 Minimum Detectable Activities MDA and Minimum Detectable Concentrations MDC of all nuclides of interest are calculated using the formulas below MDA Lp CCF DCF 21 May 2008 _ 2 FWHMC LCC baseline DI 0 8591 The data sources are described in the Table 6 Table 6 Data sources for minimum activity and concentration calc
13. are used or the data are read from the file s Secondly the actual calculations are performed Finally the outputs of the calculations are processed based on the run mode In case of the single step mode they are stored to files while in pipeline processing they are passed to the next step and optionally saved to files This architecture defines a clear interface between calculation functions and data preparation handling It uses clearly defined data structures and makes the future additions to the pipeline easier to implement The individual steps of the processing pipeline are described in detail in subsequent sections of this SDD There is a section for each library each section describes the purpose requirements and design considerations that have been considered for that particular library 3 1 4 2 Initialization The following steps are performed during the initialization of the autoSaint software 3 1 4 2 1 Logging The software logs a start up message 3 1 4 2 2 Verifying the User The software verifies the operating system user name If the current user name is root super user the software generates an error and terminates 3 1 4 2 3 Configuration The software parses the parameters provided in the command line The following command line parameters are mandatory o Sample ID o Database connect string the file containing the connect string or a parameter specifying that the default file containing the
14. da 28 3 3 4 Desie CE CISI lis il a dia 28 3 4 Supporting Functions Library 00 0 eeescceencecesececesncecececeeneeceeceeceeeeeceeeeecseeeeenaeees 43 21 May 2008 IDC Page 4 3 4 1 OVV eWoe e E A A T E a 43 3 4 2 Dependencies A a a e a tee E EE 43 3 4 3 REQUIEM pias 43 3 4 4 Design decisions kiina n a ae Ra E EA EAE dosed NS 43 De Infrastructure Library oneee e a e pga bet aaa ooo 50 3 5 1 OWEIVICW E E E E E E E E 50 3 5 2 Dependencia a ia EA es EEEa 50 3 5 3 REQUIEM r a age Guages a a EE EE Ran 50 3 5 4 DIEI GE CEST ONS A E E A e E E 51 A Jhterface ES A A E BA E 53 4l Data PCC CSS ast cress 8 teas e n tit E E A a A ttre eae te 53 4 1 1 OVER 53 A e AAA A S 53 4 1 3 REQUIEM ei inicie 53 4 1 4 Design Decisions xcs iee oE EE e ERTE ERRE A RE A R 53 Appendix I Additional Requirements 0 cccescccesccecesccecseccecesececssccecnsececnceecssecesscesenseeeees 55 Appendix IT CONFIGURATION PARAMETERS cc eecescessecetecnseeeeeeeeseeesecsaecnaeeaeeeneeeees 58 Appendix III PARTICULATES Processing Sequence as defined in tor and as Implemented 64 XENON Processing Sequence as defined in tor and as implemented eee eeeeeeseeeeeeeees 66 Appendix FV ADDreviatiOOS ninia didactica 68 Referentes a O A A A A Saeed 69 28 April 2011 IDC Page 5 1 SCOPE 1 1 Identification This document applies to the autoSaint version 2 1 3 1 2 System overview The IMS International Monitoring System includes am
15. decay constant This formula assumes that the activity concentration in air stayed constant during sampling The relative uncertainty in the activity 1s calculated as the square root of the sum of the squares of the relative uncertainties in the area and the efficiency NT 2 ACC ier g A kierr eff kierr The nuclide concentration is derived from activity by dividing it with sampling volume Act Con vol The data sources for the individual elements of the formula are described in the Table 4 for particulate samples and in the Table 5 for Xenon samples Table 4 Data sources for particulate activity calculation Symbol Data source D Area of the key line peak from the peak search results TPeak area TPeak comment gt value where TPeak comment gt keyFlag is set to 1 and TPeak name nuclide name Key line peak area uncertainty from the peak search results kierr TPeak areaUncertainty TPeak comment gt value where TPeak comment gt keyFlag is set to 1 and TPeak name nuclide name CCF GARDS_IRF SUM_CORR Y GARDS_NUCL_LINES_LIB ABUNDANCE eff Efficiency of the key line peak from the peak search results TPeak efficiency eff rien Efficiency uncertainty of the key line peak from the peak search results TPeak efficiencyUncertainty GARDS_SAMPLE_DATA ACQUISITION_LIVE_SEC GARDS_SAMPLE_DATA COLLECT_STOP GARDS_SAMPLE_DATA COLLECT_START 24 60 60
16. from the database any of the parameters required for automatic processing then the software shall generate an error message and terminate See section 3 1 4 2 21 May 2008 IDC Page 14 Requirement Addressed by The software shall never overwrite the input data or the output data for a particular sample from the automatic processing tables in the Auto database This requirement was changed upon agreement with the customer The new requirement The software shall never overwrite the input data from the automatic processing tables By default the software shall not overwrite the output data of automatic processing It shall be possible to override this restriction by the configuration parameter The new requirement is addressed in section 3 1 4 2 4 Note Additional requirements weere identified and corresponding software changes designed and implemented in the test use of autoSaint 3 1 4 Design decisions 3 1 4 1 Pipeline Architecture The Pipeline Wrapper processing is described in the flow diagram in Figure 3 28 April 2011 IDC Page 15 Initialize y Load sample data Perform Calculate baseline for calibration processing step Prepare input data Supporting Functions Library y Perform Calculate SCAC and LC for calibration processing step i Perform calculations Scientific Calculations and Additional Calculations Li
17. spectrum and of preliminary spectra for Xenon samples o Calculate LC of the main sample spectrum and of preliminary spectra for Xenon samples o Calculate SCAC of the main sample spectrum and of preliminary spectra for Xenon samples o Perform the initial peak search for energy calibration o Identify reference peaks for energy calibration o Perform energy calibration and competition o Perform the initial peak search for resolution calibration with variable fwhm o Identify reference peaks for resolution calibration o Perform resolution calibration and competition The details of the individual steps are described in the section 3 2 28 April 2011 IDC Page 19 3 1 4 4 Pipeline Processing The sample is analyzed using the processing parameters that won in the competition performed during energy and resolution calibration The following steps are performed o Calculate Baseline of the main sample spectrum and of preliminary spectra for Xenon samples o Calculate LC of the main sample spectrum and of preliminary spectra for Xenon samples o Calculate SCAC of the main sample spectrum and of preliminary spectra for Xenon samples o Perform peak search o For particulate samples o Identify nuclides o For Xenon samples o Perform Xenon analysis o Calculate activities and MDCs o Perform categorization Note This step is optional and it is currently not used in the IDC o Perform QC checks o Set processing status
18. 0 8591 peak channels the peak is discarded because of unphysical area 3 2 4 5 Nuclides Identification The goal of this function is to identify the radionuclide responsible for the peaks found in the previous step For each peak a list of radionuclide with the associated contribution in is given The routine structure is the following 1 Find nuclides where the key line energy is close tolerance to be set as input value to one of the peaks found Reject nuclides where a support line with higher detectability than the key line in the current spectrum does not justify them Reject nuclides after interference checking in other words reject nuclides whose key line is actually a line of another nuclide present Identify the other lines belonging to the selected nuclide also using interference check 21 May 2008 IDC Page 24 5 Mark the unidentified peaks as unknown This routine uses the IDC Nuclide Library and will correct for true coincidence where an Isotope Response Function IRF is available Parameters for energy tolerance and error tolerance are given as input 3 2 4 6 Xenon Analysis The goal is to compute the area of each gamma peak associated to Xe isotopes Two different methods are used called Method 1 and Method 2 and both method algorithms are explained in the following sections There are four Xe isotopes o Two metastable isotopes Xe131m and Xe133m o Two non metastable isotopes X
19. 3 v gt 5s 3 Q 58 2 BA O A A RESOLUTIONC pa O Calibration Polynomial AL Integer Y N Y l3 N e8 POLYDEGREE eee than 0 Oe TON Comma Floating Y Y N N Resolution coefficients in the form separated point c0 c1 cn error list of numbers floats RESOLUTIONWI nom MRPA Y Y N N Resolution competition winner One of ANER MRPM MRPa MRPu MRPoc INPUT or MRPQC INITIAL INPUT or INITIAL RISKLEVELIN Integer 1 8 Y Y Y 3 N Risk Level Index DEX Index Risk Level k 1 0 000100 4 753420 2 0 000500 4 403940 3 0 001000 4 264890 4 0 010000 3 719020 5 0 050000 3 290530 6 0 100000 3 090230 7 1 000000 2 326350 8 5 000000 1 644850 RMSH ME String Up to250 Y Y IN Y RMS Home Directory characters SAMPLEID Integer Integer Y N IN Y Sample ID number SAREATHRES Integer 1000 Y Y Y 1000 N Area threshold in the reference peak HOLD search for data samples SCACDIR String Up to 250 Y Y N Y SCAC result directory under RMS characters Home directory SKIPCATEGOR Boolean YES NO Y Y Y NO N If set categorization will be skipped IZATION USEMRPAIRS Boolean YES NO Y Y Y INO N If set MRP parameters are recalculated from MRP pairs VERSION Boolean YES NO Y N Y NO N Version YES to get the version 28 April 2011 IDC Page 63 Name Type Values Allowed gt range in 3 E ES gt E 3 E EE Salse 0 A a
20. CTOR number FWHM EMPIRICALFW Float Floating Y Y Y 0 01 N Empirical FWHM error factor a of HMERRORFAC point Error centroid_fwhm_error a TOR number FWHM ENERGY Comma Floating Y Y IN N Energy calibration coefficients in the CALIBRATION separated point form c0 cl cn error COEFFS list of numbers floats Integer Energy Calibration Polynomial Degree ENERGYCAL Integer number yiniy la N POLYDEGREE greater than 0 ENERGYCOEFFS Comma Floating Y Y IN N Energy coefficients in the form separated point c0 c1 cn error list of numbers floats 21 May 2008 IDC Page 60 Name Type Values Allowed Description 1 gt gt range in Z a a A 3 3 V 5 a IA olele ENERGYIDTOLE Float Floating Y Y Y 0 5 N Empirical energy tolerance factor a RANCEA point in nuclides identification Empirical number tolerance a b fwhm ENERGYIDTO Float Floating Y Y Y 0 0 N Empirical energy tolerance factor b LERANCEB point in nuclides identification Empirical number tolerance a b fwhm ENERGYWINN Enum MRPA Y Y IN N Energy competition winner One of ER MRPM MRP MRPu MRPoc INPUT or MRPQC INITIAL INPUT or INITIAL HELP Boolean YES NO NO N Help YES to get this help INTERMEDIATE String Up to 250 N Intermediate result file name RESULTFILE characters LOGLEVEL Integer 0 9 2 N Log level
21. Calculate Activities and Minimum Detectable Concentrations MDCs Run categorization routine Optional currently unused Perform categorization Populate Data Base with analysis results Run Quality Control program and write into files Run Quality Control 28 April 2011 IDC Page 65 As Defined in TOR As Implemented in autoSaint Set processing status to P 21 May 2008 IDC Page 66 XENON PROCESSING SEQUENCE AS DEFINED IN TOR AND AS IMPLEMENTED As Defined in TOR As Implemented in autoSaint permissions dumping info into standard input fault check Perform a set of actions like checking analyst Initialize logging DB connection load configuration Set processing status to A Load sample data Load MRPs Calculate BASELINE Calculate baseline for main and preliminary samples Get initial processing parameters Calculate LCC SCAC Calculate LC for main and preliminary samples Calculate SCAC for main and preliminary samples Run initial peak search Run initial peak search Find reference peaks Find reference peaks Update processing parameters using last output Perform calibration using found reference peaks and perform competition Re calculate BASELINE Calculate baseline for main and preliminary samples Store BASELINE Write baseline to file Re calculate LCC SCAC Calcula
22. Design Description Template 2003 A software acceptance test plan shall be provided that follows the IDC Software Test Plan Template 2003 This requirement does not affect the design or the implementation of the software A software acceptance test description shall be provided that follows the IDC Software Test Description Template 2003 This requirement does not affect the design or the implementation of the software The software acceptance test plan format and structure should be as close as possible to the Bg_analyze software acceptance test plan IDC 2005 This requirement does not affect the design or the implementation of the software The software acceptance test description format and structure should be as close as possible to the Bg_analyze software acceptance test description IDC 2005 This requirement does not affect the design or the implementation of the software An installation manual shall be provided that follows the IDC Software Installation Plan Template 2003 This requirement does not affect the design or the implementation of the software The installation plan document and installation procedures described therein should be as close as possible to the installation procedures described in the National Data Centre Software Installation Plan IDC 2006 This requirement does not affect the design or the implementation of the software It sh
23. FIC_ERROR FROM GARDS_EFFICIENCY_PAIRS WHERE SAMPLE_ID sampleld DELETE GARDS_ENERGY_CAL WHERE SAMPLE_ID sampleld DELETE GARDS_ENERGY_CAL_COV WHERE SAMPLE_ID sampleld DELETE GARDS_RESOLUTION_CAL WHERE SAMPLE_ID sampleld DELETE GARDS_RESOLUTION_CAL_COV WHERE SAMPLE_ID sampleld DELETE GARDS_EFFICIENCY_CAL WHERE SAMPLE_ID sampleld INSERT INTO GARDS_ENERGY_CAL SAMPLE_ID COEFF1 COEFF2 COEFF3 COEFF4 COEFF5 COEFF6 COEFF7 COEFF8 ENERGY_UNITS CNV_FACTOR APE DET MSE TSTAT SCORE TYPE WINNER VALUES Ssampleld cl c2 c3 c4 c5 c6 C7 08 Vp 1 1 1 1 1 S score Stype SwinnerFlag TO GARDS_RESOLUTION_CAL SAMPLE_ID COEFF1 COEFF2 COEFF3 COEFF4 COEFF5 COEFF7 COEFF8 TYPE WINNER VALUES sampleld cl c2 c3 c4 c5 C6 Stype SwinnerFlag TO GARDS_EFFICIENCY_CAL SAMPLE_ID DEGREE EFFTYPE COEFF1 COEFF2 COEFF3 COEFF5 COEFF6 COEFF7 COEFF8 VALUES Ssampleld polyDegree SvgslOrEmp cl Cc4 c5 Cc6 SCT C8 TO GARDS_ENERGY_CAL_COV SAMPLE_ID ROW_INDEX COL_INDEX COEFF TYPE WINNER SsampleId Srow col Scoeff Stype SwinnerFlag TO GARDS_RESOLUTION_CAL_COV SAMPLE_ID ROW_INDEX COL_INDEX COEFF TYPE WINNER sampleld S row col Scoeff Stype SwinnerFlag ROM GARDS_ENERGY_PAIRS WHERE SAMPLE_ID SsampleId AND TYPE Stype ROM GARDS_ENERGY_PAIRS WHERE SAMPLE_ID SsampleId AND TYPE type OR TYPE IS RO
24. FIER SspectralQualifier AND GSD SAMPLE_ID GSS SAMPLE_ID AND GSS STATUS IN P R Q V AND NOT GSS STATUS Q AND CATEGORY IS NULL ORDER BY ACQUISITION_START DESC SELECT COEFF1 COEFF2 COEFF3 COEFF4 COEFF5 COEFF6 COEFF7 COEFF8 FROM GARDS_ENERGY_CAL WHERE SAMPLE_ID Ssampleld AND WINNER Y OR WINNER IS NULL SELECT COEFF1 COEFF2 COEFF3 COEFF4 COEFF5 COEFF6 COEFF7 COEFF8 FRO GARDS_RESOLUTION_CAL WHERE SAMPLE_ID Ssampleld AND WINNER Y OR WINNER IS NULL SELECT COEFF1 COEFF2 COEFF3 COEFF4 COEFF5 COEFF6 COEFF7 COEFF8 FRO GARDS_EFFICIENCY_CAL WHERE SAMPLE_ID sampleld 3 4 4 2 Prepare Data For and Parse Results of Baseline Calculation Sample spectrum energy array and the resolution array are prepared for the baseline calculation The sample spectrum is read from the sample file and energy and resolution arrays are calculated as defined in section 3 4 4 1 If configured the inputs are stored as intermediate data files After the baseline calculation the baseline is stored in the file based store and entries are created in the SQL database which point to the baseline file The location of the file store is configurable 28 April 2011 IDC Page 45 SQL queries used to read baseline configuration SELECT INDEX_NO CAST NVL ENERGY_LOW 1 0 AS NUMBER CAST NVL ENERGY_HIGH 1 0 AS NUMBER MULT NO_OF_LOOPS FROM GARDS_BASELINE WHERE DETECTOR_ID Sdetectorld AND DATA_TYPE
25. ID detectorId AND to_date Sacquisitions YYYY MM DD HH24 Mi SS ACQUISITION_STOP lt d AND SAMPLE_ID lt Ssampleld ORDER ACQUISITION_STOP DESC SELECT SAMPLE_ID ACQUISITION_STOP FROM GARDS_SAMPLE_DATA WHERE DATA_TYPE Q AND STATION_ID stationld AND DETECTOR_ID detectorId AND to_date SacquisitionStop YYYY MM DD HH24 Mi SS ACQUISITION_STOP lt highThreshold AND to_date SacquisitionStop YYYY MM DD HH24 M1 SS ACQUISITION_STOP gt lowThreshold AND SAMPLE_ID lt sampleId ORDER BY ACQUISITION_STOP DESC SELECT SAMPLE_ID CENTROID FWHM AREA FROM GARDS_PEAKS WHERE SAMPLE_ID IN sampleldl sampleId2 AND AREA gt Sthreshold ORDER BY SAMPLE_ID CENTROID SELECT PEAK_ID FROM GARDS_PEAKS WHERE SAMPLE_ID sampleId AND IDED 1 SELECT PEAK_ID FROM GARDS_PEAKS WHERE SAMPLE_ID sampleId AND IDED 1 DELETE FROM GARDS_QC_RESULTS WHERE SAMPLE_ID Ssampleld INSERT INTO GARDS_QC_RESULTS SAMPLE_ID TEST_NAME FLAG QC_COMMENT VALUES Ssampleld StestName StestResult Scomment 3 3 4 4 Calibration Arrays The energy and resolution calibration arrays are used during the calibration part of sample processing In case that the MRP calibration coefficients are used to calculate the arrays the polynomial coefficients are read from the database 28 April 2011 IDC Page 33 In case of INPUT the polynomial parameters is calculated using the least square poly
26. IDC AUTOSAINT SDD MEN preparatory commission for the 21 May 2008 oy CTBTO comprehensive nuclear test ban PREPARATORY COMMISSION treaty organization English only a A UJ Ss T AWST TR 08 10 science software technology autoSaint Software Design Description This document defines the autoSaint software design description The software design includes the architectural design detailed design and interface descriptions Summary autoSaint is a software system that automatically processes particulate and Xenon noble gas radionuclide data in order to detect any radionuclide isotopes present in the sample The software runs automatically without human intervention It reads processing parameters from the database It processes the sample data according to the specified parameters and writes the results back to the database The results can then be analysed further using separate interactive analysis software IDC Page 2 Document History Version Date Author Description 0 1 1 February 2007 Marian Harustak Initial draft of the document 1 0 27 March 2007 Marian Harustak Delivered initial SDD 1 1 3 April 2007 Marian Harustak Revised version addressing IDC comments 2 0 31 October 2007 Marian Harustak Added descriptions in Scientific Thierry Ferey Calculations library updated configuration parameters modified language to the as built situation 2 1 21 May 2008 Marian Harustak Adde
27. LT 0 AND S SAMPLE_ID sampleld SELECT FROM GARDS_PEAKS WHERE ENERGY gt 1460 3 AND ENERGY lt 1461 3 AND SAMPLE_ID Ssampleld SELECT VALUE DTG_BEGIN DTG_END FROM GARDS_SOH_NUM_DATA WHERE STATION_ID stationId AND PARAM _CODE paramCode AND GARDS_SOH_NUM_DATA DTG_BEGIN lt to_date collectStop YYYY MM DD HH24 MI SS AND GARDS_SOH_NUM_DATA DTG_END gt to_date ScollectStart YYYY MM DD MI SS AND GARDS_SOH_NUM_DATA DTG_END to_date collectStop YYYY MM DD 24 MI SS lt 1 24 ORDER BY DTG_BEGIN DTG_END SELECT VALUE DTG_BEGIN DTG_END FROM GARDS_SOH_CHAR_ DATA WHERE STATION_ID stationId AND PARAM CODE paramCode AND GARDS_SOH_CHAR_DATA DTG_BEGIN lt to_date collectStop YYYY MM DD HH24 MI SS AND GARDS_SOH_CHAR_DATA DTG_END gt to_date ScollectStart YYYY MM DD HH24 MI SS AND GARDS_SOH_CHAR_DATA DTG_END to_date scollectStop YYYY MM DD 24 MI SS lt 1 24 ORDER BY DTG_BEGIN DTG_END SELECT SAMPLE_REF_ID FROM GARDS_SAMPLE_AUX WHERE SAMPLE_ID Ssampleld SELECT SAMPLE_ID ACQUISITION_START ACQUISITION_STOP FROM GARDS_SAMPLE_DATA WHERE DATA_TYPE Q AND STATION_ID stationId AND DETECTOR_ID detectorId AND to_date SacquisitionStart YYYY MM DD HH24 Mi SS ACQUISITION_STOP lt gapThreshold SELECT SAMPLE_ID ACQUISITION_STOP FROM GARDS_SAMPLE_DATA WHERE DATA_TYPE Q A STATION_ID SstationId AND DETECTOR_
28. M GARDS_RESOLUTION_PAIRS WHERE SAMPLE_ID ssampleId AND TYPE type ROM GARDS_RESOLUTION_PAIRS WHERE SAMPLE_ID ssampleId AND TYPE Stype OR TYPE IS 28 April 2011 IDC Page 47 SERT INTO GARDS_ENERGY_PAIRS SAMPLE_ID CAL_ENERGY CHANNEL CAL_ERROR TYPE WINNER ALUES sampleId Senergy Schannel SenergyUncertainty INITIAL N SERT INTO GARDS_RESOLUTION_PAIRS SAMPLE_ID RES_ENERGY RESOLUTION RES_ERROR TYPE NER VALUES sampleld Senergy Sresolution S resolutionUncertainty INITIAL N SERT INTO GARDS_ENERGY_PAIRS SAMPLE_ID CAL_ENERGY CHANNEL CAL_ERROR TYPE WINNER SELECT SAMPLE_ID CAL_ENERGY CHANNEL CAL_ERROR INPUT SwinnerFlag FROM ARDS_ENERGY_PAIRS_ORIG WHERE SAMPLE_ID sampleld AND WINNER Y OR WINNER IS NULL SERT INTO GARDS_RESOLUTION_PAIRS SAMPLE_ID RES_ENERGY RESOLUTION RES_ERROR TYPE ER SELECT SAMPLE_ID RES_ENERGY RESOLUTION RES_ERROR INPUT SwinnerFlag FROM RDS_RESOLUTION_PAIRS_ORIG WHERE SAMPLE_ID sampleId AND WINNER Y OR WINNER IS NULL I TO GARDS_ENERGY_PAIRS SAMPLE_ID CAL_ENERGY CHANNEL CAL_ERROR TYPE WINNER d CAL_ENERGY CHANNEL CAL_ERROR Stype SwinnerFlag FROM GARDS_ENERGY_PAIRS W PLE_ID sampleId AND WINNER Y OR WINNER IS NULL I TO GARDS_ENERGY_PAIRS SAMPLE_ID CAL_ENERGY CHANNEL CAL_ERROR TYPE WINNER SELECT d CAL_ENERGY CHANNEL CAL_ERROR Stype SwinnerFlag FROM smanAccount GARDS_ENERGY
29. PE NOT LIKE FISSION G AND GARDS_NUCL_LIB TYPE NOT LIKE FISSION G AND NAME NOT IN SELECT DISTINCT NAME FROM GARDS_NUCL_IDED WHERE SAMPLE_ID sampleld UPDATE GARDS_NUCL_IDED SET NUCLIDE_ID Snuclideld TYPE nuclideType HALFLIFE Shalflife AVE_ACTIV SaverageActivity AVE_ACTIV_ERR SaverageActivityUncertainty ACTIV_KEY S keyLineActivity ACTIV_KEY_ERR SkeyLineActivityUncertainty MDA mda CSC_RATIO cscRatio CSC_RATIO_ERR cscRatioUncertainty CSC_MOD_FLAG cscModFlag PD_MOD_FLAG pdModFlag ACTIV_DECAY_ERR 0 NID_FLAG nidFlag ACTIV_DECAY SactivityDecay REPORT_MDA SELECT COUNT FROM GARDS_MDAS2REPORT WHERE NAME GARDS_NUCL_IDED NAME AND SAMPLE_TYPE SsampleType AND DTG_BEGIN lt to_date SacquisitionStart YYYY MM DD HH24 MI SS AND DTG_END gt to_date SacquisitionStop YYYY MM DD HH24 MI SS OD DTG_END IS NULL WHERE SAMPLE_ID Ssampleld AND NAME SnuclideName 3 4 4 8 Prepare Data for and Parse Results of Xenon Calculations and Xenon Activities Calculations Energy array resolution array efficiency coefficients and or pairs the description of Xenon isotopes and full and preliminary samples data are prepared for Xenon analysis The results of the analysis are stored in the database table GARDS_XE_RESULTS 28 April 2011 IDC Page 49 SQL queries used to prepare for calculations LECT NAME ENERGY ABUNDANCE KEY_FLAG FROM GARDS_XE_NUCL_LINES_LIB WHE
30. Page 54 There is no dedicated module for data access The data access is a part of the Supporting Functions and Infrastructure libraries The following common attributes apply to all data access calls o The file based data store is accessed through the IDC FPDESCRIPTION and FILEPRODUCT tables The access mask to the generated files will is configurable By default the software will grant read privileges to all users o The SQL database is accessed through the gODBC library provided by IDC o Functions that require data access take responsibility for error handing A data access error will result in a managed termination of the application o There is only one connection to the SQL database per instance of the application This connection will be opened during the initialization and closed at the end of the processing In the case of successful processing the SQL transaction will be committed When an error occurs the SQL transaction will be rolled back 28 April 2011 IDC Page 55 APPENDIX I ADDITIONAL REQUIREMENTS Table 10 Requirements not allocated to specific software components Requirement Addressed by Security requirement The software will contain only the functionality described in this document The software will not contain any additional functionality The Contractor has implemented the software as defined in this document and as requested in customer defined change requests The software shal
31. RE ABUNDANCE 0 LECT ENERGY_ERR ABUNDANCE ABUNDANCE_ERR ENERGY FROM GARDS_XE_NUCL_LINES_LIB WHERE NAME SnuclideName AND ENERGY BETWEEN SenergyLow AND SenergyHigh LECT ENERGY_ERR ABUNDANCE ABUNDANCE_ERR ENERGY FROM GARDS_XE_NUCL_LINES_LIB WHERE NAME nuclideName AND KEY_FLAG 1 LECT NUCLIDE_ID TYPE HALFLIFE HALFLIFE_SEC FROM GARDS_XE_NUCL_LIB WHERE NAME nuclideName LECT ABUNDANCE FROM GARDS_XE_NUCL_LINES_LIB WHERE NAME SnuclideName AND ENERGY BETWEEN energyLow AND SenergyHigh SELECT ACTIV_DECAY FROM GARDS_NUCL_IDED WHERE SAMPLE_ID sampleId AND NAME nuclideName SELECT ENERGY ABUNDANCE FROM GARDS_XE_NUCL_LINES_LIB WHERE NAME SnuclideName ORDER BY ENERGY SQL queries used when storing results DELETE GARDS_XE_RESULTS WHERE SAMPLE_ID sampleld DELETE GARDS_XE_UNCORRECTED_RESULTS WHERE SAMPLE_ID sampleld DELETE GARDS_XE_RESULTS WHERE SAMPLE _ID sampleId AND METHOD_ID methodId DELETE GARDS_XE_UNCORRECTED_RESULTS WHERE SAMPLE_ID sampleId AND METHOD_ID methodIid INSERT INTO GARDS_XE_RESULTS SAMPLE_ID METHOD_ID NUCLIDE_ID CONC CONC_ERR MDC MDI NID_FLAG LC LD SAMPLE_ACT COV_XE_131M COV_XE_133M COV_XE_133 COV_XE_135 COV_RADON VALUES Ssampleld SmethodId nuclideld concentration S concentrationUncertainty NULL mdi nidFlag slc ld activity covXel31m ScpvXe133m covXe133 covXe135 covRadon INSERT INTO GARDS_XE_UNCORRECTED_RESULTS SAMPLE_ID METHOD_ID NUCLIDE_ID
32. Ratio Spectrum chan Baseline chan err chan 1 where 1 Xi Func Ratio Spectrum Baseline Err Xe isotope index unknown value of the area of the gamma peak for the isotope number i normalized multiplet of the isotope number i ratio of the X and Gamma area of the isotope number 1 measured spectrum spectrum baseline Spectrum error For each isotope the gamma area can be defined as follows X A err 1 2 unknown value of the area of the gamma peak for the isotope number i gamma peak area of the isotope number i measured in the spectrum error on the estimated value of A 21 May 2008 IDC Page 26 Knowing that the gamma peaks are very low the area is estimated based on the SCAC value around the theoretical value of the energy of each peak Furthermore the criteria SCAC gt LC must not be taken into account A Max SCAC chan Baseline chan 1 25 fwhmc chan 0 8591 where A gamma peak area of the isotope number i measured in the spectrum SCAC computed SCAC Baseline computed baseline fwhmc fwhm in channels Using equations 1 and 2 an equation system can be created and solved with the least mean square method The measurement uncertainties are also taken into account The results are the gamma area of each Xe isotope and the associated uncertainties are obtained by the root square value of the terms found in the main diagonal of the covariance matri
33. SdataType ORDER BY INDEX_NO SELECT CAST INDEX_NO AS NUMBER 11 1 CAST NVL ENERGY_LOW 1 0 AS NUMBER CAST NVL ENERGY_HIGH 1 0 AS NUMBER CAST MULT AS NUMBER NO_OF_LOOPS FROM GARDS_BASELINE WHERE DETECTOR_ID IS NULL AND DATA_TYPE SdataType AND SAMPLE_TYPE SsampleType ORDER BY INDEX_NO SQL queries used when storing results SELECT CAST TYPEID AS NUMBER 11 1 FROM GARDS_PRODUCT_TYPE WHERE PRODTYPE BASELINE SELECT CAST NVL MAX REVISION 0 AS NUMBER 11 1 FROM GARDS_PRODUCT WHERE SAMPLE_ID ssampleId AND TYPEID SproductTypeld DELETE GARDS_PRODUCT WHERE SAMPLE_ID sampleId AND TYPEID SproductTypeld INSERT INTO GARDS_PRODUCT SAMPLE_ID FOFF DSIZE DIR DFILE REVISION TYPEID AUTHOR MODDATE VALUES sampleld Soffset size Spath Sfilename SrevisionNumber typeld auto_SAINT to_date currentDateTime YYYY MM DD HH24 MI SS 3 4 4 3 Prepare Data for and Parse Results of SCAC Calculation Sample spectrum and the resolution array are prepared for the SCAC calculation in the same way as for the baseline calculation described in section 3 4 4 2 If configured the inputs are stored as intermediate data files After the SCAC calculation the SCAC is stored in the file based store and entries will be created in the SQL database which point to the SCAC file SQL queries used when storing results SELECT CAST TYPEID AS NUMBER 11 1 FROM GARDS_PRODUCT_TYPE WHERE PRODTYPE SCAC
34. TYPE IS NU RDER BY REFPEAK_ENERGY SELECT REFPEAK_ENERGY GARDS_XE_REFLINE_MASTER WHERE DATA_TYPE SdataType AND SPECTRAL_QUALIFIER tralQualifier AND CALIBRATION_TYPE calibrationType OR CALIBRATION_TYPE IS NU RDER BY REFPEAK_ENERGY SELECT EFFIC_ENERGY EFFICIENCY EFFIC_ERROR FROM GARDS_EFFICIENCY_VGSL_PAIRS WHERE DETECTOR_ID detectorId AND BEGIN_DATE lt to_date acquisitionStart YYYY MM DD HH24 MI SS AND END_DATE gt to_date SacquisitionStop YYYY MM DD HH24 MI SS ORDER BY EFF IC_ENERGY SELECT CAST ROW_INDEX AS NUMBER 11 1 CAST COL_INDEX AS NUMBER 11 1 COEFF FROM GARDS_ENERGY_CAL_COV WHERE SAMPLE_ID SsampleId AND WINNER Y OR WINNER IS NULL SELECT CAST ROW_INDEX AS NUMBER 11 1 CAST COL_INDEX AS NUMBER 11 1 COEFF FROM GARDS_RESOLUTION_CAL_COV WHERE SAMPLE_ID Ssampleld AND WINNER Y OR WINNER IS NULL SELECT CHANNEL CAL_ENERGY CAL_ERROR FROM GARDS_ENERGY_PAIRS WHERE SAMPLE_ID Ssampleld AND WINNER Y OR WINNER IS NULL SELECT CHANNEL CAL_ENERGY CAL GARDS_ENERGY_PAIRS_ORIG WHERE SAMPLE_ID ssampleId AND WINNER Y OR WI Is LL SELECT RES_ENERGY RESOLUTION FROM GARDS_RESOLUTION_PAIRS WHERE SAMPLE_ID sampleId AND WINNER Y OR W R IS NULL SELECT RES_ENERGY RESOLUTION ERROR FROM GARDS_RESOLUTION_PAIRS_ORIG WHERE SAMPLE_ID ssampleId AND WINNER Y OR WINNER IS NULL SELECT EFFIC_ENERGY EFFICIENCY EF
35. The details of individual steps are described in sections 3 2 and 3 2 4 6 3 2 Scientific Calculations Library 3 2 1 Overview The Scientific Calculations Library contains all scientific functionality of the software such as baseline SCAC and LC calculations and nuclide identification These functions are used by the Pipeline Wrapper to execute the processing steps 3 2 2 Dependencies The Scientific Calculations Library depends on the Infrastructure Library to perform logging and to access the configuration The interfaces to the library are defined by their respective header files There is one interface function for each high level function defined in section 3 2 4 The input data are prepared and the outputs parsed by the Supporting Functions Library and the Data Access Library functions 21 May 2008 IDC Page 20 3 2 3 Requirements There are no explicit requirements listed in AUTO_SAINT_SRS and AUTO_XE_SAINT_SRS The design of the scientific calculations is based on the existing source code the prototypes and the results of discussions with IDC staff Note Additional requirements were identified and corresponding software changes designed and implemented in the test use of autoSaint 3 2 4 Design decisions The following high level functions are defined in the Scientific Calculations Library o Calculate baseline o Calculate SCAC o Calculate LC o Find peaks o Nuclide identification o Xenon Analysis 3 2
36. Uncertainty NULL NULL counts ScountsUncertainty Sefficiency SefficiencyUncertainty SbackChannel SidedFlag NULL NULL NULL lc NULL Sdetectability 3 4 4 7 Prepare Data for and Parse Results of Nuclides Identification and Particulate Activities Calculations In addition to the inputs and the results of the peak search nuclide characteristics are loaded from the database before the nuclide identification The results are stored in the database tables GARDS_NUCL_LINES_IDED and GARDS_NUCL_IDED The entries generated during nuclide identification are later updated in the activities calculation step 21 May 2008 IDC Page 48 SQL queries used to prepare for calculations SELECT ENERGY IRF IRF_ERROR SUM_CORR FROM GARDS_IRF WHERE DETECTOR_ID detectorId AND NUCLIDE_NAME SnuclideName AND BEGIN_DATE lt to_date acquisitionStart YYYY MM DD HH24 MI SS AND END_DATE gt to_date SacquisitionStop YYYY MM DD HH24 MI SS SELECT NAME NID_FLAG FROM GARDS_NUCL_IDED WHERE SAMPLE_ID Ssampleld SELECT ACTIVITY ACTIV_ERR MDA KEY_FLAG CSC_RATIO CSC_RATIO_ERR CSC_MOD_FLAG NUCLIDE_ID FROM GARDS_NUCL_LINES_IDED WHERE SAMPLE_ID sampleId AND NAME SnuclideName LECT NAME ENERGY ABUNDANCE KEY_FLAG FROM GARDS_NUCL_LINES_LIB WHERE ABUNDANCE 0 LECT ENERGY_ERR ABUNDANCE ABUNDANCE_ERR ENERGY FROM GARDS_NUCL_LINES_LIB WHERE NAME nuclideName AND ENERGY BETWEEN energyLow AND energyHigh LECT
37. XECOMPETITIO Integer 0 Max Y Y Y 300 N High limit in keV for Xenon NMAXENERGY energy competition search XECOMPETITIO Integer 0 Max Y Y Y 25 N Low limit in keV for Xenon NMINENERGY energy competition search XEGAMMAFAC Float Floating Y Y Y 15 518 N Xenon Gamma Factor TOR point 8682 number XESIGMAFACT Float Floating Y Y Y 30 IN OR point number 21 May 2008 IDC Page 64 APPENDIX III PARTICULATES PROCESSING SEQUENCE AS DEFINED IN TOR AND AS IMPLEMENTED As Defined in TOR As Implemented in autoSaint Perform a set of actions like checking analyst permissions dumping info into standard input Initialize logging DB connection load configuration Set processing status to A Load sample data Load MRPs Calculate baseline Get initial processing parameters Calculate LC Calculate SCAC Run initial peak search Run initial peak search Find reference peaks Find reference peaks Update processing parameters using last output Perform calibration using found reference peaks and perform competition Calculate baseline Write baseline to file Calculate LC Calculate SCAC Write SCAC to file Run final peak search Find peaks Reject peaks according to certain criteria Run Nuclide Identification routine Run Nuclide Identification routine Calculate Minimum Detectable Concentrations MDCs
38. YY MM DD HH24 MI SS AND END_DATE gt to_date SacquisitionStart YYYY MM DD HH24 MI SS SELECT STATION_ID DETECTOR_ID NAME METHOD_TYPE CAST NVL UPPER_BOUND 0 0 AS NUMBER CAST NVL LOWER_BOUND 0 0 AS NUMBER CAST NVL CENTRAL_VALUE 0 0 AS NUMBER _CHAR BEGIN_DATE YYYY MM DD HH24 MI SS CAST NVL ABSCISSA 0 0 AS NUMBER FROM RDS_CAT_TEMPLATE WHERE STATION_ID stationId AND NAME SnuclideName AND BEGIN_DATE lt _ date SacquisitionStart YYYY MM DD HH24 MI SS AND END_DATE IS NULL LECT TYPE FROM GARDS_RELEVANT_NUCLIDES WHERE NAME SnuclideName AND SAMPLE_TYPE sampleType LECT TYPE FROM GARDS_NUCL_LIB WHERE NAME SnuclideName LECT CAST COUNT GSC ACTIVITY AS NUMBER 11 1 FROM GARDS_SAMPLE_CAT GSC GARDS_SAMPLE_ DATA GSD GARDS_READ_SAMPLE STATUS GSS WHERE GSC SAMPLE_ID GSD SAMPLE_ID AND GSC SAMPLE_ID GSS SAMPLE_ID AND GSD STATION_ID stationId AND GSC NAME SnuclideName AND GSS STATUS IN R Q AND GSS CATEGORY IS NOT NULL AND GSD COLLECT_STOP BETWEEN to_date ScollectStop YYYY MM DD HH24 MI SS 30 AND to_date collectStop YYYY MM DD HH24 MI SS SELECT GSC ACTIVITY FROM GARDS_SAMPLE_CAT GSC GARDS_SAMPLE_DATA GSD GARDS_READ_SAMPLE_STATUS GSS WHERE GSC SAMPLE_ID GSD SAMPLE_ID AND GSC SAMPLE_ID GSS SAMPLE_ID AND GSD STATION_ID stationId AND GSC NAME SnuclideName AND GSS STATUS in R Q AND GSS CATEGORY IS NOT NULL AND HOLD 0 AND GSD COLLECT_STOP lt
39. _PAIRS WHERE SAMPLE_ID Ssampleld AND WINNER Y OR WINNER IS NULL INSERT INTO GARDS_RESOLUTION_PAIRS SAMPLE_ID RES_ENERGY RESOLUTION RES_ERROR TYPE WINNER SELECT SsampleId RES_ENERGY RESOLUTION RES_ERROR Stype SwinnerFlag FROM GARDS_RESOLUTION_PAIRS WHERE SAMPLE_ID Ssampleld AND WINNER Y OR WINNER IS NULL INSERT INTO GARDS_RESOLUTION_PAIRS SAMPLE_ID RES_ENERGY RESOLUTION RES_ERROR TYPE WINNER SELECT SsampleId RES_ENERGY RESOLUTION RES_ERROR Stype SwinnerFlag FROM smanAccount GARDS_RESOLUTION_PAIRS WHERE SAMPLE_ID Ssampleld AND WINNER Y OR WINNER IS NULL 3 4 4 6 Prepare Data for and Parse Results of Peak Search Sample spectrum energy array resolution in channels and energy arrays baseline SCAC and LC arrays and efficiency coefficients are prepared for peak search SQL queries used when storing results DELETE FROM GARDS_PEAKS WHERE SAMPLE_ID Ssampleld INSERT INTO GARDS_PEAKS SAMPLE_ID PEAK_ID CENTROID CENTROID_ERR ENERGY ENERGY_ERR LEFT_CHAN WIDTH BACK_COUNT BACK_UNCER FWHM FWHM_ERR AREA AREA_ERR ORIGINAL_AREA ORIGINAL_UNCER COUNTS_SEC COUNTS_SEC_ERR EFFICIENCY EFF_ERROR BACK_CHANNEL IDED FITTED ULTIPLET PEAK_SIG LC PSS DETECTABILITY VALUES SsampleId peakId centroid scentroidUncertainty Senergy senergyUncertainty SleftChannel Swidth SbkgndCounts SbkgndCountsUncertainty Sfwhm SfwhmUncertainty Sarea Sarea
40. all be possible to legally distribute the software to all States Parties The software does not use any components which would not allow for a legal distribution of the software to all State Parties It shall be possible to install the software at a National Data Centre NDC It is possible to install the software at the NDCs if their computer infrastructure is compatible with the infrastructure of the IDC 28 April 2011 IDC Page 57 Requirement Addressed by The software shall not depend on third party products that require a run time license The software does not depend on third party products that require a run time license apart from the Oracle database and Operating System The software shall allow for different efficiency equations where each is defined by a code number between 1 and 99 see CTBT PTS INF 96 Rev 6 Appendix I 3 1 In this text the two equations mentioned here are given the codes 8 and 5 respectively For each efficiency calibration one of these numbers equations should be selected and their corresponding parameters calculated The efficiency curve was referred to by the pIDC in Arlington as the EER the Efficiency vs Energy Regression curve Not implemented The software shall prevent any user from deliberately or inadvertently changing any data in the Auto database The software can not protect the Auto database This protection must be achieved o
41. aring the Data for Processing The software prepares the data needed for the processing of the sample The following steps are performed o Read sample data from the SQL database o Read sample spectrum data o For Xenon noble gas processing read preliminary samples data o Get MRP coefficients o Prepare energy and resolution arrays for the calibration See section 3 4 4 1 for details SQL queries used to read sample data SELECT GSD SITE_DET_CODE GSD SAMPLE_ID GSD STATION_ID GSD DETECTOR_ID GSD INPUT_FILE_NAME GSD SAMPLE_TYPE GSD DATA_TYPE GSD GEOMETRY GSD SPECTRAL_QUALIFIER GSD TRANSMIT_DTG GSD COLLECT_START GSD COLLECT_STOP GSD ACQUISITION_START GSD ACQUISITION_STOP GSD ACQUISITION_REAL_SEC GSD ACQUISITION_LIVE_SEC GSD QUANTITY GSD MODDATE CAST NVL GSD ACQUISITION_REAL_SEC 0 0 AS NUMBER GS STATION_CODE FROM GARDS_SAMPLE_DATA GSD GARDS_STATIONS GS WHERE GSD SAMPLE_ID Ssampleld AND GSD STATION_ID GS STATION_ID SELECT XE_VOLUME FROM GARDS_SAMPLE_AUX WHERE SAMPLE_ID sampleld SELECT DIR DFILE CAST FOFF AS NUMBER 11 1 CAST DSIZE AS NUMBER 11 1 FROM FILEPRODUCT WHERE TYPEID SfileproductTypeld AND CHAN S Ssampleld SELECT CHANNELS CAST NVL START_CHANNEL 1 AS NUMBER FROM GARDS_SPECTRUM WHERE SAMPLE_ID sampleld 3 1 4 3 Calibration During the calibration various processing parameters are recalculated The calibration consists of the following steps o Calculate Baseline of the main sample
42. braries y Store results Supporting Functions Library y Perform Find reference peaks processing step y Perform Calibration and competition processing step Calibration Details of a processing step Perform Calculate baseline processing step v Perform Calculate SCAC and LC processing step y Particulate xenon y Perform Find peaks processing Perform Xenon Analysis step processing step y Perform Nuclide identification processing step D IE YN YN o O e pun A y Perform Activities and MDC calculation processing step y Perform QC processing step Figure 3 Pipeline Wrapper processing sequence 21 May 2008 IDC Page 16 Initial steps include the reading of the radionuclide measurement sample from the SQL and file based data stores identified by the sample ID which is provided as a command line parameter The Pipeline Wrapper performs a sequence of processing steps This forms the full pipeline process Intermediate data are passed between individual steps using in memory data structures Each processing step consists of three sub steps Firstly input data for the calculations are prepared by the Support Functions Library This procedure is based on the operating mode either the in memory data
43. brary to perform logging and to access the configuration and on the Data Access Library to access the data The interfaces to the library are defined by their respective header files There is one interface function for each prepare data and one for each parse results high level function defined in the section 3 4 4 3 4 3 Requirements There are no explicit requirements listed in AUTO_SAINT_SRS and AUTO_XE_SAINT_SRS The design of the supporting functions is based on the existing source code and prototypes and on the results of discussions with the IDC Note Additional requirements were identified and corresponding software changes designed and implemented in the test use of autoSaint 3 4 4 Design decisions The following high level functions are defined in the Supporting Functions Library o Get calibration arrays o Prepare data for and parse results of baseline calculation o Prepare data for and parse results of SCAC calculation o Prepare data for and parse results of LC calculation o Prepare data for and parse results of the calibration and competition o Prepare data for and parse results of the peak search o Prepare data for and parse results of nuclide identification o Prepare data for and parse results of Xenon analysis 3 4 4 1 Get Calibration Arrays The calibration is based on Most Recent Prior MRP values It will use the MRP values during the calibration and it will update them based on the calibration results The foll
44. connect string shall be used If the connection fails the software generates an error and terminates Afterwards the software connects to the database and reads the parameters provided in the GARDS_SAINT_DEFAULT_PARAMS database table For a list of parameters see the Appendix II Configuration Parameters For any unspecified parameters the default values will be used if defined 28 April 2011 IDC Page 17 SQL query used when reading processing parameters SELECT NAME VALUE MODDATE FROM GARDS_SAINT_DEFAULT_PARAMS After parsing the configuration the software verifies correctness of configuration and exits if there is a problem in the configuration e g missing mandatory parameters The parameter rules are defined in the Appendix II The software then stores the actual configuration parameters to the GARDS_SAINT_PROCESS_PARAMS database table using SAMPLE_ID as a primary key SQL queries used when storing used processing parameters DELETE GARDS_SAINT_PROCESS_PARAMS WHERE SAMPLE_ID d INSERT INTO GARDS_SAINT_PROCESS_PARAMS SAMPLE_ID NAME VALUE VALUES sampleld SparameterName SparameterValue INSERT INTO GARDS_SAINT_PROCESS_PARAMS SAMPLE_ID NAME VALUE VALUES sampleld SparameterName NULL If the help function was requested in the input parameters the software displays the description of available parameters and exits If the version string was requested in the input parameters
45. ctions of the Supporting Functions Library and passed to the calculations as parameters Similarly the outputs are stored using functions from the Supporting Functions Library Additional Calculations Library contains the functions for the additional radionuclide calculations It has no direct access to the databases Input data are prepared by the functions of the Supporting Calculations Library Supporting Functions Library and passed to the calculations as parameters Similarly the outputs are stored using functions from the Supporting Functions Library Supporting Functions Library contains the functions used to prepare the inputs for and process the outputs of the radionuclide calculations Based on the run mode it either uses the in memory Functions Library T l I l l l l I L l l l l I l l l I l l l F I l l I l l l I r I I l I j th data or reads writes the intermediate results to database and filestore The autoSaint software can be decomposed into the Pipeline Wrapper and various libraries The Pipeline Wrapper contains the top level logic and calls other library functions to perform various activities The rationale behind the decomposition is to make the software modular on Infrastructure Library contains functions used to write t
46. d AUTO_XE_SAINT_SRS The design of the additional calculations is based on the existing source code and prototypes and on the results of discussions with the IDC Note Additional requirements were identified and corresponding software changes designed and implemented in the test use of autoSaint 3 3 4 Design decisions The following high level functions are defined in the Additional Calculations Library o Categorization o QC o Calculation of calibration arrays o Recalculation of processing parameters calibration o Competition o Activities Calculation o Identification of reference peaks 3 3 4 1 Identification of Reference Peaks The goal of this function is to find particular well known peaks in the spectrum The results of the peak search with variable sigma parameter are compared to the list of well known reference peaks defined in the database table GARDS_REF_LINES or GARDS_XE_REF_LINES for Xenon samples The following steps are performed 28 April 2011 IDC Page 29 Filter out the peaks with an area smaller than the area threshold Associate found peaks to the reference lines by searching for the closest peak for each reference line The peak is linked to the reference line only if the distance between reference line and peak energy is smaller than a configurable threshold 3 3 4 2 Categorization Note The categorization by autoSaint can be performed for particulate samples only and it is currently not in use i
47. d description of Xenon parts 2 2 28 April 2011 Marian Harustak Updated to autoSaint version 2 1 3 28 April 2011 Page 3 Contents SCOPE ii 5 1 1 Identifications e a e e R E EE K EE dee E deme E 5 E27 SICH O VES E a a E ea aces 5 1 3 Document OE nnana EAE Aaa eae 6 A AAA E a E nsee 7 21s SONAS OMPI Oi 8 21I autosaint Pipeline Wrappers ical gia eon eaten rtageree eis 8 2 1 2 Scientific Calc lations Librat ita 9 2 1 3 Additional Calculations Library sicssscccscasssestacsseacacescecesasacesgscesasdcdedaves sdacepanteansnans 9 2 1 4 Supporting Functions Libra daa 9 2 1 5 Infrastructure A E A A EE SAS 9 DAG SODBC annaa dass 9 A A a a e a aoa 9 2 3 E 2065 a a he Cus E iE 10 Dols AA a eta ee a ee ainda ees 10 pia Oe Design AA A scauaseetsy deed A Ea iS 10 Processing O ii dial aaa 12 JA a t Sadint Pipeltne WTC A hv elaine a aeons 12 3 1 1 o A A E 12 3 1 2 Dependencies oyei sneer e E E E E E E A TER S 12 3 1 3 Reg irem ntS ii 12 3 1 4 Desin decisis eanan a a a a a raed 14 3 2 Serentitic Calculations Library das 19 32A OVErVI CO POR O ea e E e a TEE a LE EE IE 19 3 2 2 Dependencies mito tii aad esata es 19 e O AA eee ela eee tet eee Aa ee eas a es 20 3 2 4 Desin decisions eee BEG eNO cae cede Oia E acted sae S 20 3 3 Additional Calculations Library ciccsccsscc cscs iia rindiera casi 28 3 3 1 A mal aanse aa Bt cara T hae del hon cig aa AE aE 28 3 3 2 IBILTE E E E E E E TE EE 28 3 3 0 REQUIEM a NS
48. d with value less than 4 ECR Check whether MRP or MRPy was used for both ECR and RER calibration Nuclide identification At least 80 of the peaks are identified 21 May 2008 IDC Page 32 SQL queries used in QC checks SELECT MDA FROM GARDS_NUCL_IDED WHERE SAMPLE_ID sampleId AND NAME LIKE BA 140 SELECT MDA_MIN MDA_MAX FROM GARDS_MDAS2REPORT WHERE NAME BA 140 AND SAMPLE_TYPE sampleType AND DTG_BEGIN lt to_date SacquisitionStart YYYY MM DD HH24 MI SS AND DTG_END IS NULL OR DTG_END gt to_date SacquisitionStart YYYY MM DD HH24 MI SS SELECT D1 SAMPLE_ID D1 COLLECT_STOP D2 COLLECT_START FROM GARDS_SAMPLE_DATA D1 GARDS_SAMPLE_DATA D2 WHERE D1 DATA_TYPE D2 DATA_TYPE AND D1 SPECTRAL_QUALIFIER D2 SPECTRAL_QUALIFIER AND D1 STATION_ID D2 STATION_ID AND D1 DETECTOR_ID D2 DETECTOR_ID AND D2 ACQUISITION_STOP D1 ACQUISITION_STOP lt 5 0 AND D1 ACQUISITION_STOP lt D2 ACQUISITION_STOP AND D2 SAMPLE_ID sampleId ORDER BY D1 ACQUISITION_STOP DESC SELECT D1 SAMPLE_ID D1 ACQUISITION_START D1 ACQUISITION_STOP FROM GARDS_SAMPLE_DATA D1 GARDS_SAMPLE_DATA D2 WHERE D1 COLLECT_START D2 COLLECT_START AND D1 COLLECT_STOP D2 COLLECT_STOP AND D1 ACQUISITION_START D2 ACQUISITION_START AND D1 SPECTRAL_QUALIFIER PREL AND D2 SAMPLE_ID sampleId ORDER BY D1 ACQUISITION_STOP SELECT F NAME FROM GARDS_SAMPLE_FLAGS S GARDS_FLAGS F WHERE S FLAG_ID F FLAG_ID AND S RESU
49. described quantities energy resolution efficiency In this phase the new Spectrum Baseline the SCAC and the peaks found are stored As the next step the Nuclide Identification Routine runs using the last efficiency calibration e For noble gas sample a xenon analysis routine is executed In this phase the new Spectrum Baseline the SCAC and the characteristics of four xenon isotopes are calculated Afterwards for both particulates and xenon the software calculates the activity concentration and the MDC for the energy of interest The results of the processing are stored in the database and file store The software also runs the Quality Control program with the results being stored in the database 21 May 2008 IDC Page 6 1 3 Document overview This document defines the autoSaint version 2 1 3 software design The software design includes the architectural design detailed design and interface descriptions This document is mainly intended for developers maintainers and documentation writers It is also of interest to project management requirements analysts quality assurance staff and user representatives The design is described in terms of a set of connected entities An entity is an element component that is structurally and functionally distinct from other elements and that is separately named and referenced Entities may be sub systems data stores modules programs processes or object classes Entities may be nes
50. e an error and terminate See section 3 1 4 2 2 The software shall provide a database login identifier and password when connecting to the database See section 3 1 4 2 1 The system shall have the capability to read the database login and password from a file See section 3 1 4 2 1 The system shall allow processing parameters to be adapted without recompiling the software See section 3 5 4 1 The automatic processing capability shall be able to execute completely and independently of the interactive analysis The design of the Pipeline Wrapper The software shall be able to run in parallel with the other IDC operational radionuclide software systems without affecting those systems The design of the Pipeline Wrapper The only effect on other systems will be the sharing of hardware and operating system resources if run on the same host and sharing of database server resources It shall be possible for multiple instances of the software to run on a single platform The autoSaint software allows for multiple instances to run on a single platform each processing a different sample identified by a sample ID The software shall be able to log at start up the values of all configurable values See section 3 1 4 2 1 If the software is unable to connect to the database then the software shall generate an error and terminate See section 3 1 4 2 If the software is unable to read
51. e file based store is managed using the IDC FPDESCRIPTION and FILEPRODUCT database tables The SQL database is accessed using the gODBC library provided by IDC 4 1 2 Dependencies The data access depends on the gODBC library to access the SQL database and on FPDESCRIPTION and FILEPRODUCT database tables to access the file based data store 4 1 3 Requirements Table 9 Requirements allocated to Data Access Layer Requirement Addressed by If a file operation fails e g open read write 0 seek close then the software shall generate an error and terminate If the software is unable to write to the 0 database any of the intermediate or final results then the software shall generate an error message and terminate The software shall only write results from 0 sample processing to the database if the processing of the sample completes successfully The software shall only access the database 0 through Open Database Connectivity ODBC The software shall only access ODBC through O the gODBC library provided free of charge as part of gbase 1 1 9 by IDC The user shall have read and write access to all 0 files written by the software By default the software shall grant read privileges to all users Note Additional requirements were identified and corresponding software changes designed and implemented in test use of autoSaint 4 1 4 Design Decisions 21 May 2008 IDC
52. e133 end Xe135 Each isotope is associated with one gamma peak and four peaks in the X ray region also simply referred to as X below Knowing the energy and the probability of each X peak it is possible to determine the shape of the X spectrum Gausx chan somme Laurantian chan energypic probabilitypic where Gausx X spectrum shape of the considered isotope chan channel energypic peak energy probabilitypic peak probability Once obtained this shape is normalized so that the area is equal to one Func chan Gausx chan sum Gausx where Func normalized multiplet chan channel sum Gausx summation of all the Gausx channels Comments o The two metastable isotopes share the same normalized multiplet o The two non metastable isotopes share another normalized multiplet 28 April 2011 IDC Page 25 For each Xe isotope the ratio between the multiplet area and the gamma peak area can be computed Ratio multiplet area gamma peak area sumk 1 4 effx branchx eff branch where Ratio effx branchx eff branch X and Gamma area ratio efficiency of the X peak number k branch value the X peak number k gamma efficiency gamma branch value 3 2 4 6 1 Method 1 algorithm The goal of this method is to approximate the full spectrum based on the gamma peak area There is one equation for each channel in the X ray region sum 1 4 X Func chan
53. fault value 95 If the condition fails or the INITIAL coefficients are not available at all first available coefficients from MRPm MRPac MRP and INPUT are used and competition ends If the test of INITIAL coefficients succeeds all candidates are tested for a shift Only the candidates passing the test will enter the competition For each candidate the following test applies The square of error is calculated for each peak M M Aresolution Y centroid energy cov k 1 where M is a degree of the k l 1 candidate polynomial cov k is an element from the covariance matrix and centroid energy is the centroid energy calculated by the reference peak search Then the least square is calculated resolution ener centroid resolution y A pay Em ceed ela where Nis the number of pm Aresolution Acentroid resolution reference peaks resolution is the resolution calculated using the polynomial defined by the candidate centroid energy centroid resolution and Acentroid resolution are the centroid energy resolution and resolution error calculated by the reference peak search As the next step the chi square distribution F 2 1 is calculated where n is the degree of freedom and it equals to number of reference peaks Finally the shift is tested using the condition F 7 n lt q where q is a configurable confidence level default value 95 If the condition is satisfied the candidate is qualified to enter the c
54. for and tested on host running a Linux Red Hat 4 2 or later The software design and implementation minimizes the need for changes of the existing tables in the database This is because changing the database may impact other systems 21 May 2008 IDC Page 12 3 PROCESSING ENTITIES 3 1 autoSaint Pipeline Wrapper 3 1 1 Overview The Pipeline Wrapper is the core of the autoSaint executable the top level executable component of the software It is used to either execute a complete automatic pipeline or only an individual step In terms of functionality the Pipeline Wrapper contains only the pipeline logic All scientific calculations supporting and infrastructure functions are implemented in the libraries 3 1 2 Dependencies The Pipeline Wrapper depends on all other libraries of the autoSaint software namely the Scientific Calculations Library Additional Calculations Library Supporting Function Library and Infrastructure Library It also depends on both data stores the file based data store and the relation database It uses the library interfaces defined in the corresponding library header files 3 1 3 Requirements Table 1 Requirements allocated to Pipeline Wrapper Requirement Addressed by The software shall be able to run completely The design of the Pipeline Wrapper and automatically without any operator intervention the handling of configuration The user shall have full access to the software
55. he log entries and parse the software configuration IDC s gODBC library will be used to access the SQL database Figure 2 Software decomposition the source code level and to facilitate later modifications of the processing pipeline 2 1 1 autoSaint Pipeline Wrapper The Pipeline Wrapper is the top level executable component of the software It executes the complete automatic pipeline The Pipeline Wrapper executes the default processing sequence for particulate or Spalax sample as defined in the Terms of Reference TOR and in subsequent meetings with the 28 April 2011 IDC Page 9 CTBTO representatives The description of the processing sequence is included in Appendix Il The integrity of the database and log files is ensured by using the sample ID in all database and log file entries The sample ID thus serves as a cross data store logical key 2 1 2 Scientific Calculations Library The Scientific Calculations Library contains all scientific functionality of the software such as baseline SCAC and LC calculations peak search nuclide identification and Xenon analysis The details of the scientific calculations are described in section 3 2 2 1 3 Additional Calculations Library The Additional Calculation Library contains the additional calculation functions needed to perform the processing pipeline like activity and MDC calculation and application of the QC algorithm The details
56. ies calculated using candidate calibration coefficients and their uncertainties 3 ECR and RER candidates are scored and the winners one for ECR and one for RER are selected for use in processing 3 3 4 6 1 Energy competition First the command line parameters are evaluated o If the energy coefficients for the processing are specified on the command line these are used and no other energy competition is performed o If the energy competition winner is specified on the command line it is used and no other energy competition is performed If neither the coefficients nor the competition winner is specified as the command line parameter the following algorithm applies INITIAL coefficients calculated from the reference peaks found in the sample itself are tested for quality sing the F 2 1 distribution based on data from the polynomial fitting The test is performed using the condition F 7 n lt q where g is a configurable confidence level default value 95 If the condition is not met or the INITIAL coefficients are not available at all the first available coefficients from a 28 April 2011 IDC Page 37 prioritised list of MRPm MRPoc MRPa and INPUT in descending order of priority are used and competition ends Here e MRPy stands for the most recent sample spectrum from this detector that has undergone analyst review e MRPoc stands for the most recent QC spectrum from this detector e MRPA stands for the mos
57. iguration items that are stored in the database o default values defined in the source code If requested by the command line parameter the list of all configuration attributes and their description is displayed and the software exits 21 May 2008 IDC Page 52 3 5 4 2 Logging The autoSaint software writes two types of log entries 39 66 The syslog entries uses the syslog libraries to write entries of the types exr warning notice and info The Syslog functionality meets the standards defined in IDC_SYSLOG_2003 The syslog messages contain the sample ID to link the message to the processed sample The debug log entries write messages to the standard error console The level of logging is configurable from 0 to 9 The software flushes the standard error output each time the message is written to make sure that all messages are stored This mechanism safeguards against messages being lost due to software failure i e crashing The syslog messages are also written to the debug log entries if a high enough log level is used The log messages contain the timestamp source of the message message text and message details Table 8 contains descriptions of log event types and the minimum log levels required to write the log messages to that particular event type Table 8 Logging verbosity Event Type Log Level START_STOP An application start or stopping message This message is al
58. inux Red Hat 4 2 or later 9 The system should interface with the existing tables in the database wherever possible This is because changing the database may impact other systems Note Additional requirements were identified and corresponding software changes designed and implemented in the test use of autoSaint These requirements were recorded in AWST Jira issue tracking tool 2 3 2 Design decisions Design decisions addressing the general implementation requirements 1 The software was implemented in ANSI C The design described in this document reflects this design decision 2 The GNU auto tools were used during the development of the software 3 The software is built so that it compiles correctly without warnings with both the Sun workshop compiler version 6 2 or higher and the GNU C compiler version 3 4 0 or higher Note Sun workshop compiler compatibility is no longer required 4 The software is built so that it compiles correctly with the GNU C compiler on both Solaris and Linux platforms Note Solaris compatibility is no longer required 28 April 2011 IDC Page 11 The software was coded in compliance with the coding standard DC_CS_2002 The modularity of the software is described in the section 2 The software was written for and tested on a Sun Blade 1500 sparc or better 1Gb RAM running Solaris version 9 or later Note Sun Solaris compatibility is no longer required The software was written
59. l be able to complete the automatic processing for a single sample in 1 minute or less The software design described in this document and its implementation have attempted to implement a performance effective solution to the processing of samples The software shall be able to automatically process 1000 sets of sample data per day The software design described in this document and its implementation have attempted to implement a performance effective solution to the processing of samples The software shall be able to process 100 samples under typical operational conditions without any crashes or memory leaks with the exception of memory leaks from third party libraries The Contractor has applied the quality practices in the software development as defined in the AUTO_SAINT_QP While no software practice can completely eliminate the risk of crashes and memory leaks in C language programs it reduces it significantly The software with the exception of third party libraries shall have no memory leaks The Contractor has applied the quality practices in software development as defined in the AUTO_SAINT_QP While no software practice can completely eliminate the risk of memory leaks in C language programs it reduces it significantly The software shall meet IDC documentation standards This requirement does not affect the design or the implementation of the software All user documentation sha
60. ll be written in English This requirement does not affect the design or the implementation of the software All user documentation shall follow the requirements specified in the IDC Corporate Identity Style Manual 2002 This requirement does not affect the design or the implementation of the software A user manual shall be provided that follows the IDC_SUT_2003 The user manual format and structure should be as close as possible to the BG_ANALYZE_SUT This requirement does not affect the design or the implementation of the software There shall be a full set of man pages describing how to use the system This requirement does not affect the design of the software 21 May 2008 IDC Page 56 Requirement Addressed by The user documentation shall stress that the process that performs the automatic processing leading to an Automatic Radionuclide Report ARR should only access the Auto database This requirement does not affect the design or the implementation of the software The user documentation shall stress that the process that performs the automatic processing leading to a Reviewed Radionuclide Report RRR should only access the Man database This requirement does not affect the design or the implementation of the software A design shall be provided that follows the IDC Software Design Description Template 2003 This document conforms to the IDC Software
61. mber of peaks in the spectrum S channel j of the spectrum B channel j of the baseline c centroid of peak i O sigma of peak i wi channel width around peak i centroid A area of peak i e energy of channel j O e and w are calculated with the data of calibration arrays Initially peaks are searched one by one from left to right with a left Gaussian fitting Then areas and centroids are tuned simultaneously and iteratively with a least square fitting Peaks whose magnitude is less than noise are discarded For each found peak the following additional values are calculated Area error This value is computed based on the energy of the peak centroid i 28 April 2011 IDC Page 23 SCAC B 1 25 R solution AreaError 0 85891 Efficiency This value is computed based on the energy of the found peak The coefficients are given as input data c log Coeff 0 ene Efficiency Exp ER Coeff c i l n ene centroid energy of the current peak Detectability ene is the centroid value of the considered peak SCAC B LC B L L Vi ene 2 ene 2 Detectability Max Finally the filter is applied on the peaks to filter out erroneous unphysical peaks O O Peaks with negative detectability are discarded If the peak detectability is positive but less than one the peak area condition is applied If a peak area is greater than 123 fwhmlcentroid x max LC baseline
62. me Situations it will be impossible for the software to log this information for example if a Unix kill 9 is sent The software shall allow the user to specify a 3 5 4 2 Table 8 debug level between 0 and 9 Syslog messages shall be unaffected by the debug level If the debug level is 0 then only start up and 3 5 4 2 Table 8 close down messages shall be sent to standard output If the debug level is 1 then all Syslog messages 3 5 4 2 Table 8 shall also be sent to standard output If the debug level is between 2 and 9 inclusive 3 5 4 2 Table 8 then additional debug messages shall be sent to standard output where 9 provides the maximum volume of debug messages The debug levels used should mirror the debug 3 5 4 2 Table 8 levels used in the bg_analyze software as closely as possible Note Additional requirements were identified and corresponding software changes designed and implemented in the test use of autoSaint 3 5 4 Design decisions 3 5 4 1 Software Configuration The Infrastructure Library implements the functions used to read the software configuration There are three places where the configuration can be defined command line parameters database entries GARDS_SAINT_DEFAULT_PARAMS table and default values defined in the autoSaint software The search for the configuration items is performed in the following order first occurrence wins o command line parameters o conf
63. mpetition among the sets of calibration coefficients is performed at the end of the calibration sequence The winning set of coefficients is then selected for use in processing The competition is performed in two stages o Energy coefficients competition o Resolution coefficients competition There is a single selection algorithm that for both ECR and RER decides which calibration to select This algorithm uses the same numerical procedures least square fit and statistical test for both the ECR and the RER The algorithm has three steps 1 In the first step the quality of the INITIAL coefficients is evaluated The evaluation is based on the F 2 1 distribution with the y obtained in the polynomial fitting of the reference peaks from which the INITIAL coefficients has been determined If the quality is below a defined threshold the next two steps of the competition are not performed i e no competition takes place In this case the sample spectrum is considered unsuitable for calibration and calibration coefficients from the most recent prior MRP successful calibration of this detector are used chosen from the prioritised list 2 Only those ECR and RER candidates come into consideration that do not show a significant shift relative to the ECR and RER relation from the current spectrum The shift is evaluated using a shift test based on the F 7 n distribution where y is calculated from the reference peaks energies with energ
64. n the IDC The categorization assigns one of the category levels 1 to 5 to each sample First individual nuclides are categorized O O O Nuclide template is loaded of it exists The relevance of the nuclide is determined The nuclide type is identified to determine whether the nuclide is natural or cosmic Natural non relevant nuclides are assigned the category level 2 For non natural and or relevant nuclides if the template exists it is used to determine the category level If the template does not exist the category level of a nuclide is defined based on relevance nuclide count in the last month nuclide count in history and on other attributes Then the category level of the sample is determined based on the nuclide categorization results The category of the sample will be set equal to the highest category of its nuclides with special treatment applied to the category level 4 nuclides 21 May 2008 IDC Page 30 SQL queries used in categorization SELECT NID_FLAG NAME ACTIV_KEY TYPE FROM GARDS_NUCL_IDED WHERE SAMPLE_ID sampleld SELECT STATION_ID DETECTOR_ID NAME METHOD_TYPE CAST NVL UPPER_BOUND 0 0 AS NUMBER CAST NVL LOWER_BOUND 0 0 AS NUMBER CAST NVL CENTRAL_VALUE 0 0 AS NUMBER TO_CHAR BEGIN_DATE YYYY MM DD HH24 MI SS CAST NVL ABSCISSA 0 0 AS NUMBER FROM GARDS_CAT_TEMPLATE WHERE STATION_ID stationId AND NAME SnuclideName AND BEGIN_DATE lt to_date SacquisitionStart YY
65. n the level of database access rights Note Additional requirements were identified and corresponding software changes designed and implemented in the test use of autoSaint 21 May 2008 IDC Page 58 APPENDIX II CONFIGURATION PARAMETERS Table 11 autoSaint configuration parameters Name Type Values Allowed Description i gt range in 3 E v gt z S Se le JE Q s ml BA o A A AVERAGEENE Boolean YES NO Y Y Y NO N If set energy is based on average of RGYCALIBRAT energies calculated based on 0 N 1 ION and 1 N If not set energy is calculated based on 1 N BASELINED TE String Up to 250 Y Y IN Y Baseline result directory under RMS characters Home directory CAREATHRES Float Floating Y Y Y 1000 N Area threshold in the reference peak HOLD point search for Calibration samples number COMPETITION Integer 0 Max Y Y Y 2000 N High limit in keV for particulates MAXENERGY energy competition search COMPETITION Integer 0 Max Y y Y 100 N Low limit in keV for particulates MINENERGY energy competition search CONFIDENCE Integer 0 100 Y Y Y 95 N Calibration shift test confidence level LEVEL DBDEFAULT Boolean YES NO Y IN IN N If set autoSaint searches for the connect string file in the user s home directory DBFILE String max file Y N IN Y The FILE_NAME of the file path containing the database connect
66. n to the log file The software shall have the capability to send 3 5 4 2 all log messages to the standard UNIX facility Syslog The Syslog functionality shall meet the 3 5 4 2 standards defined in IDC_SYSLOG_2003 The software shall have the capability to send 3 5 4 2 the Syslog messages to standard output The software shall log the date and time to the 3 5 4 2 nearest second the software was started The software shall display a descriptive list of 3 5 4 1 all possible parameters if it is started with a h parameter The number of hard coded parameters should Appendix II CONFIGURATION PARAMETERS The user shall be able to operate and control the software via any combination of the following a Command line parameters b Parameters in the database 3 5 4 1 Each configurable parameter shall have a default value Appendix II CONFIGURATION PARAMETERS The software shall allow a set of default values to be defined for each detector Software uses the configuration defined in the database 28 April 2011 IDC Page 51 Requirement Addressed by The software shall log details of each error or 3 5 4 2 warning raised by the application including a The Sample identifier b The reason for the error or warning The software shall attempt to log the date the time to the nearest second and the reason the software was terminated It is expected that in so
67. nce peak A least square fit using the Singular Value Decomposition method is used to fit the polynomial function to the pairs defined by reference peaks As a first step the number of reference peaks found in the initial peak search is compared to a configurable threshold If not enough peaks are found the INITIAL coefficients are not calculated 3 3 4 5 1 Energy Calibration The energy coefficients calibration is performed using a least square fitting of pairs channel p energy i 1 no of reference peaks by the polynomial function M ecr channel Ya channel The error is defined by vector i 0 Achannel ee channel _ Achannel A Aenergy channel Achannel y SEA channel y In the calculation channel is the centroid channel as calculated by the initial peak search and energy 1s the reference line energy Mis a degree of the fitted polynomial function and is configurable in the software and N is the number of reference peaks 28 April 2011 IDC Page 35 The outputs of the least square fitting are the vector of coefficients of the fitted polynomial ao i a k a function A and the covariance matrix cov A ay 3 3 4 5 2 Resolution Calibration The resolution and resolution error values provided by the initial peak search are in the form of resolution in channel They must be first recalculated to resolution in energy The recalculation is done using the energy coefficients A calculated in the energ
68. nergy Regression Reviewed Radionuclide Report Simulation Assisted Interactive Nuclear Review Tool Single Channel Analyzer Curve Software Design Document Structured Query Language Terms Of Reference IDC_CS_2002 AUTO_SAINT_SRS AUTO_XE_SAINT_SRS IDC_SYSLOG_2003 AUTO_SAINT_QP IDC_SUT_2003 BG_ANALYZE_SUT IDC Page 69 REFERENCES International Data Centre 2002 IDC Software Coding Standard Auto SAINT Software Requirements Specification IDC auto saint SRS 2003 07 20 Auto Xe SAINT Software Requirements Specification IDC auto_Xe_saint SRS 2007 06 15 Using Syslog at CTBTO IDC 2003 Radionuclide Software Development Quality Plan AWST TR 07 01 version 1 0 2007 01 21 Software User Tutorial Template IDC TBD1 SUT 2003 05 27 Bg_analyze Software User Tutorial IDC bg_analyze SUT 2005 02 05 21 May 2008
69. nomial fitting of the input pairs defined in the input sample Individual calibration coefficients sets used in autoSaint are described in section 3 4 4 1 Once the polynomial parameters are available the energy and resolution arrays are calculated There are two options to calculate the energy calibration array The option used can be specified in the configuration of autoSaint software The formulas associated with these options are based on Saint Matlab prototypes The first default option uses the formula Vi 1 m E Sea j 0 n where m number of channels in the spectrum E energy n energy regression polynom degree c energy regression polynom coefficients x 1 2 m The second option uses the formula kes Ad Esa Vi lm E P 2 2 m number of channels in the spectrum E energy n energy regression polynom degree c energy regression polynom coefficients x 1 2 m y 0 1 m 1 The resolution array can be calculated using the formula Vi 1 mMm R 21 May 2008 IDC Page 34 where m number of channels in the spectrum E energy R resolution n resolution regression polynom degree c resolution regression polynom coefficients x 1 2 m 3 3 4 5 Recalculate Processing Parameters After the reference peak search the INITIAL energy and resolution regression coefficients are calculated based on the centroid s channel energy and resolution calculated for each refere
70. of the additional calculations are described in section 3 2 4 6 2 1 4 Supporting Functions Library The Supporting Functions Library is responsible for preparing the data for the calculation routines and for parsing the results The details of the supporting functions are described in section 3 4 2 1 5 Infrastructure Library The Infrastructure Library contains the infrastructure functions like reading the software configuration and writing log entries The details of the infrastructure functions are described in section 3 4 4 8 2 1 6 gODBC The IDC s gODBC library is used to access the SQL database The gODBC library is not a part of the autoSaint software Details of the data access are described in section 4 1 2 2 Rationale The rationale behind the software decomposition as described in section 2 1 is to provide the software with a high degree of configurability on the run time level for example allowing the users to reprocess a sample using different parameters and a high degree of modularity on the source code level The individual steps performed in the Pipeline Wrapper are largely independent from a source code point of view This approach allows for an easier integration of additional processing steps The decomposition of the software into multiple components based on their functions also improves the maintainability of the software by making the source code easier to read and navigate 21 May 2008 IDC Page 10
71. ompetition 28 April 2011 IDC Page 39 For the candidates that passed the shift test the score is calculated as score max Aresolution energy where a and b are the channels at the energies aSenergysb defining the scoring energy range These energies are configurable separately for particulate and Xenon samples The candidate with minimal score wins 3 3 4 6 3 Run Efficiency Competition First the command line parameters are evaluated o If the efficiency coefficients for the processing are specified on the command line they overwrite the calculated efficiency coefficients o Ifthe VGSL pairs are available they are used o Ifthe VGSL pairs are not available the coefficients are used 3 3 4 7 Calculate Activities and Concentrations For each peak and nuclide line found in the nuclides identification for particulate samples or for each relevant Xenon isotope line for Xenon samples the following line characteristics are calculated Ay CCF DCF Act ___ _ Y eff Ta where y Act is an activity of the nuclide i A is a net key peak area CCF is a coincidence correction factor Y is a key line yield in the decay of nuclide i eff is detector efficiency at key line T is an acquisition life time and DCF is a decay correction factor A T A T DOS p e e l e 1 where T is a sampling time 21 May 2008 IDC Page 40 T is an acquisition real time T is a decay time A is a nuclide
72. ong others also radionuclide stations where particulate and noble gas monitoring systems are installed These systems send spectrum data to the IDC International Data Centre in Vienna on a daily basis The IDC processes and reviews the spectrum data Analysis is performed in two separate pipelines The automatic pipeline where each incoming spectrum is processed automatically and the manual pipeline where the same spectrum and its automatic analysis are reviewed by a radionuclide analyst Both processes produce analysis reports which conform to a specified IDC format The autoSaint software automatically processes gamma spectral data from particulate stations equipped with HPGe detectors and noble gas stations equipped with SPALAX detectors This processing will occur after the data have been parsed and before the Automatic Radionuclide Report ARR is produced For each received spectrum the software calibrates the spectral data using the latest calibration pairs resolution energy and efficiency and finds the reference peaks defined in the database The calibration routine consists in calculating the spectrum baseline the SCAC and LC calculation and then fine tuning the peak characteristics for each peak found After calibrating the spectrum and updating the calibration pairs the processing diverges for particulate and xenon noble gas samples e For a particulate sample the peak finding process is being repeated to recalculate the three
73. owing MRP values are used in autoSaint 21 May 2008 IDC Page 44 o MRPa processing parameters from the previous automatic processing for that particular station detector and sample type o MRPw processing parameters from the previous manual processing The processing parameters are reading from Manual database source The manual data source name user name and password are read from the command line or the database o MRPoc processing parameters from the previous automatic processing for that particular station detector and QC sample o INPUT processing parameters calculated from the pairs defined in the sample itself o INITIAL processing parameters calculated from the reference peaks identified in the sample itself It is possible to override the processing parameters by specifying them in the software configuration The energy and calibration arrays are being prepared using the MRP regression coefficients if they are available If they are not available INPUT regression coefficients calculated from the input pairs are used Details of the calculations are defined in section 3 3 4 4 SQL queries used to read MRPs SELECT GSD SAMPLE_ID FROM GARDS_SAMPLE_DATA GSD GARDS_SAMPLE_STATUS GSS WHERE GSD ACQUISITION_START lt SELECT ACQUISITION_START FROM GARDS_SAMPLE_DATA WHERE SAMPLE_ID ssampleId AND GSD DATA_TYPE sdataType AND GSD DETECTOR_ID Sdetectorld AND GSD SAMPLE_TYPE SsampleType AND GSD SPECTRAL_QUALI
74. ral independent QC checks performed at the end of sample processing The QC checks performed are shown in Table 3 Each QC check can be separately enabled or disabled by the autoSaint configuration Table 3 List of QC checks Name Condition Acquisition time The acquisition time of a sample must be longer than or equal to 20 hours Collection time The collection time of a sample must be 28 April 2011 IDC Page 31 Name Condition between 21 6 and 26 4 hours Decay time The decay time of a sample must be between 21 6 and 26 4 hours Reporting time The reporting time of a sample must be shorter than 72 hours Air volume The total air volume must be at least 500 cubic meters Collection gaps The collection gaps must be in the range 0 30 minutes Preliminary samples The number of preliminary samples must correspond to the sample acquisition time Flags Be 7 FWHM test FWHM 477 5 lt 1 7 Ba 140 MDC test MDC within defined limits Flow 500 SOH flow rate higher than or equal to defined threshold Flow GAP No gaps in flow data Flow ZERO SOH blower data should be complete Flow Measured quantity should match calculated quantity Drift MRP The peak attributes are checked for drift problems within 10 days Drift 10 days The peak attributes are checked for drift problems within 10 to 30 days Categorization Auto category present an
75. string length Either connect string user password server or connect string file must be specified DBPASSWORD String max Y NN Y Database password password length Either connect string user password server or connect string file must be specified DBSERVER String max Y N IN Y Database server name server ze name Hither connect string length user password server or connect string file must be specified 28 April 2011 IDC Page 59 Name Type Values Allowed Description i gt range in Z gt 3 v gt 5s a Q 58 2 BA Oo Ala DBSTRING String max Y NN Database connect string database connectio Either connect string n string user password server or connect string length file must be specified DBUSER String max user Y N IN Y Database username name E length Either connect string user password server or connect string file must be specified EFFICIENCYC Comma Floating Y Y N N Efficiency coefficients in the form OEFFS separated point c0 c1 cn error list of numbers floats Integer Efficiency Calibration Polynomial EFFICIENCYCAL number Degree POLYDHGRPE Integer erates Y N Y 3 N than 0 EFFVGSLPAIR Boolean YES NO Y Y Y YES N Use VGSL efficiency pairs if S available EMPIRICALEN Float Floating YIYJY 05 N Empirical energy error factor a of ERGYERRORF point Error centroid_energy_error a A
76. t recent sample spectrum from this detector that has undergone automated analysis and e INPUT stands for the coefficients in the message file of the current sample spectrum itself MRP coefficients are considered to be available if the corresponding MRP sample is found by a search query INPUT coefficients are always available If the INITIAL coefficients pass the quality test all candidates are tested for a possible shift which if present would disqualify them The shift is evaluated using the F 2 1 distribution for each candidate coefficient set First the square of error is calculated for each peak M M Aenergy Y Y centroid channel cov k 1 whereM is a degree of the k 1 l 1 candidate polynomial cov k is an element from the covariance matrix and channel is the centroid channel calculated by the reference peak search Then the least square is calculated where Nis the number of reference f 2 energy channel centroid enersy w Y Aenergy Acentroid energy peaks energy is the energy calculated using the polynomial defined by the candidate centroid channel centroid energy and Acentroid energy are the centroid channel energy and energy error calculated by the reference peak search As the next step the chi square distribution F 2 1 is calculated where n is the degree of freedom and it equals to number of reference peaks Finally the shift is tested using the condition F 7 n
77. te LC for main and preliminary samples Calculate SCAC for main and preliminary samples Store SCAC Write SCAC to file Run method 1 for Xe isotopes quantifications Run method 2 for Xe isotopes quantifications Calculate Activities Calculate Xe Isotopes Activities Calculate MDAs MDCs Calculate Xe Isotopes MDAs MDCs Optional currently unused Perform categorization 28 April 2011 IDC Page 67 As Defined in TOR As Implemented in autoSaint Run Quality Control program Run Quality Control Set processing status to P 21 May 2008 IDC Page 68 ANSI ARR CTBTO CCF DCF ECR FWHMC GUI gODBC IDC IEC ISO LCC MDA MDC MRP NDC ODBC PTS QC RER RRR SAINT SCAC SDD SQL TOR 28 April 2011 APPENDIX IV ABBREVIATIONS American National Standards Institute Automatic Radionuclide Report Comprehensive Nuclear Test Ban Treaty Organization Coincidence Correction Factor Decay Correction Factor Energy Channel Regression Full Width at Half Maximum in Channels Graphical User Interface gbase Open Database Connectivity International Data Centre International Electrotechnical Commission International Standard Organization Critical Level Curve Minimum Detectable Activity Minimum Detectable Concentration Most Recent Prior National Data Centre Open Database Connectivity Provisional Technical Secretariat Quality Control Resolution E
78. ted or form hierarchies Each entity is described in terms of requirements and design decisions Each mandatory testable requirement is stated using the word shall Therefore each shall in this document should be traceable to a documented test Each mandatory non testable requirement is stated using the word will Each recommended requirement is stated using the word should A permissible course of action is stated using the word may This convention is used in ISO TEC 12207 Each mandatory design decision is stated using the word will Each design recommendation is stated using the word should A permissible course of action is stated using the word may This convention is used in ISO IEC 12207 This document is compliant with the IDC Software Documentation Framework 2002 and the CTBTO Editorial Manual 2002 28 April 2011 2 SOFTWARE ARCHITECTURE The architectural decomposition of the autoSaint software is shown in Figure 1 aint executable performs RN processing arted from the command line or from interactive analysis tool Processing Server executable IDC Page 7 The Oracle DB server hosts radionuclide software data results processing parameters and SW configuration Database Server SQL SN autoSaint Filestore hosts spectrum based data spectra baseline SCAC results
79. the software displays the version string and exits 3 1 4 2 4 Check whether the Sample was Already Processed The software checks whether the sample was already processed to avoid reprocessing of an already processed sample This check is based on the STATUS attribute in GARDS_SAMPLE_STATUS table o If the STATUS is U unprocessed or A currently under processing failed processing the sample is processed o If the STATUS is P processed and the overwrite flag is not set the sample is not reprocessed o If the STATUS is P and the overwrite flag is set the sample is reprocessed and a warning message is written to the log file The previous output in the database and the file system is overwritten o If the STATUS has any other value than U A or P an error message is written to the log file and the sample is not processed At the beginning of the processing the STATUS is set to A If the processing is successful the STATUS is set to P if the processing fails the STATUS remains set to A SQL queries used when reading and writing processing status SELECT STATUS FROM GARDS_SAMPLE_ STATUS WHERE SAMPLE_ID sampleld UPDATE GARDS_SAMPLE_STATUS SET STATUS SnewSampleStatus WHERE SAMPLE_ID Ssampleld DELETE FROM GARDS_COMMENTS WHERE SAMPLE_ID sampleld AND UPPER ANALYST NOT LIKE SSINPUTSS OR ANALYST IS NULL 21 May 2008 IDC Page 18 3 1 4 2 5 Prep
80. to_date collectStop YYYY MM DD HH24 MI SS ORDER BY GSD COLLECT_STOP DESC SELECT GSC ACTIVITY FROM GARDS_SAMPLE_CAT GSC GARDS_SAMPLE_DATA GSD GARDS_READ_SAMPLE_STATUS GSS WHERE GSC SAMPLE_ID GSD SAMPLE_ID AND GSC SAMPLE_ID GSS SAMPLE_ID AND GSD STATION_ID stationId AND GSC NAME SnuclideName AND GSS STATUS IN R Q AND GSS CATEGORY IS NOT NULL AND HOLD 0 AND GSD COLLECT_STOP lt to_date collectStop YYYY MM DD HH24 MI SS ORDER BY GSD COLLECT_STOP DESC SELECT GSD SAMPLE_ID to_char GSD ACQUISITION_START YYYY MM DD HH24 MI SS FROM GARDS_SAMPLE_DATA GSD GARDS_READ_SAMPLE_STATUS GSS GARDS_SAMPLE_CAT GSC WHERE HSD STATION_ID stationId AND GSD DETECTOR_ID detectorId AND GSD ACQUISITION_START lt to_date SacquisitionStart YYYY MM DD HH24 MI SS AND GSD SAMPLE_ID GSS SAMPLE_ID AND GSD SAMPLE_ID GSC SAMPLE_ID AND GSS STATUS IN R Q AND GSS CATEGORY IS NOT NULL AND GSC NAME SnuclideName AND GSC HOLD 0 ORDER BY ACQUISITION_START DESC SELECT CAST NVL UPPER_BOUND 0 0 AS NUMBER CAST NVL LOWER_BOUND 0 0 AS NUMBER CAST NVL CENTRAL_VALUE 0 0 AS NUMBER FROM GARDS_SAMPLE_CAT WHERE SAMPLE_ID samplelId AND NAME SnuclideName UPDATE GARDS_SAMPLE_STATUS SET AUTO_CATEGORY SnewAutoCategory CATEGORY NULL WHERE SAMPLE_ID Ssampleld SELECT AUTO_CATEGORY FROM GARDS_SAMPLE_STATUTS WHERE SAMPLE_ID sampleld 3 3 4 3 QC The quality control QC consists of seve
81. ulations Symbol Data Source LCC LCC at line channel baseline Baseline at line channel FWHMC FWHMC channel resolution at line channel For particulate samples the results are stored in GARDS_NUCL_LINES_IDED database table For Xenon samples the results are stored in GARDS_XE_RESULTS database table In addition decay uncorrected concentration is calculated for Xenon samples with no DCF factor applied For particulate samples nuclide characteristics are calculated out of line characteristics Calculated characteristics include O O O O Average activity Average activity uncertainty Activity at key line Activity uncertainty at key line Minimal MDA CSC ratio at key line CSC ratio uncertainty at key line CSC ratio flag at key line Nuclide found flag Decay correction factor These results are stored in GARDS_NUCL_IDED database table 28 April 2011 IDC Page 43 3 4 Supporting Functions Library 3 4 1 Overview The Supporting Functions Library contains functions used to prepare the data for the calculations and to parse the results of these calculations This library is used by the Pipeline Wrapper The purpose of the library is to separate the database and file access from the calculations to keep the software modular and to allow for an easy introduction of additional calculations 3 4 2 Dependencies The Supporting Functions Library depends on the Infrastructure Li
82. ways written to the system log and will be written to the debug log if the log level gt 0 ERROR An application error message This message is always written to the system log and will be written to the debug log if the log level gt 1 WARNING An application warning message This message is always written to the system log and will be written to the debug log if the log level gt 1 ANALYST_INFO Processing intermediate data and results This message is written to the debug log if the log level gt 2 PROCESSING_PARAMETERS A message regarding the value of a processing parameter This message is written to the debug log if the log level gt 3 CONTROL_FLOW A message indicating when a function is entered and left This message is written to the debug log if the log level gt 6 DB_ACCESS Executed SQL queries This message is written to the debug log if the log level gt 5 QC_ROUTINE_FAILURE Warnings on QC routines failures This message is always written to the system log and will be written to the debug log if the log level gt 1 CAL BRAT ON Sample calibration This message is written to the debug log if the log level gt 4 28 April 2011 IDC Page 53 4 INTERFACE ENTITIES 4 1 Data Access 4 1 1 Overview The autoSaint software accesses the file based data store and the SQL database Th
83. with maximum counts in this interval it is a good candidate to be the centroid of a potential peak In this case the original spectrum in the selected interval is replaced with a straight line from j 61 to j 92 3 2 4 2 Calculate SCAC The Single Channel Analyzer Curve SCAC is the spectrum as seen by a sliding single channel analyzer It is computed by a smoothing of the spectrum i 61 02 Spectrum i 61 1 62 Spectrum i 61 n gt Spectrum i SCAC i eal 1 25 Fwhmc i l E 1 25 Fwhmc i 1 2 0 000001 62 1 25 Fwhmc i 1 2 0 000001 61 3 2 4 3 Calculate LC The goal of this function is to compute the critical level named LC LC is equal to the Baseline plus the uncertainty of the Baseline considering a given risk level So the regions where SCAC is above LC are most likely due to actual peaks and not to random noise The formula is 21 May 2008 IDC Page 22 Vi 1 m LC B k ud 1 25R where m number of channels in the spectrum LC channel i of LC B channel i of Baseline R resolution of peaks around channel i k risk level in this region of the spectrum 3 2 4 4 Find Peaks The aim of this calculation is to find all the peaks in the spectrum The peaks to be identified have to satisfy the simultaneous equations ej c y W A 207 Pa s Vj 1 m S B where m number of channels in the spectrum n nu
84. x Before storing the result the covariance matrix values are adjusted by the decrease factor of the corresponding isotope COVagjli isotope cov i isotope fAct fAct where fAct CCF abundance isotope detectorEfficiency acquisitionLifeTime 1e03 CCF is a Coincidence Correction Factor 3 2 4 6 2 Method 2 algorithm This method is based on the algorithm used in the method 1 In addition decrease in peak area for each isotope due to its decay is also used in the calculation The algorithm makes use of preliminary spectra The full spectrum is measured between ty and ttot With a preliminary spectrum given at the time t the area of a given isotope i can be computed as follow Ait Aitor fact where Ait gamma peak area of the given isotope measured between to and t Aitot gamma peak area of the given isotope measured between ty and tio 28 April 2011 IDC Page 27 factit decrease factor of the isotope i at t time The decrease factor is computed as follow factit 1 exp lambda t to 1 exp lambda tiot to where factit decrease factor of the isotope 1 at t lambda i decrease coefficient value associated to the concidered isotope For each given preliminary spectrum and for the full spectrum the equations 1 and 2 are reused but X is replaced by Xj factir The resolution of the equation system is done in the same way as for method 1 3 2 4 6 3 Laurantian
85. y calibration _d energy _ channel channel resolution pannei a 2 a channel M ay channel resolution y resolution where channel is the corresponding centroid channel calculated in the initial peak search The same recalculation applies to resolution error N As the fitting function for resolution is rer channel IN b energy to use the same i 0 methodology as for the energy calibration the values for the resolution are squared and therefore the least square fit of pairs energy resolution i 1 no of reference peaks by N the polynomial function rer channel gt b energy is used The error is defined as the i 0 2 Aresolution resolution os 2 Aresolution resolution vector Alresolution 2 Aresolution resolution 2 Aresolution resolution In the pairs energy is the reference line energy and resolution is the resolution as calculated by the initial peak search N is the degree of the fitted polynomial function and it is configurable in the software The Aresolution is a resolution error calculated by the initial peak search The outputs of the least square fitting are the vector of coefficients of the fitted polynomial 0 function B and the covariance matrix cov B by 21 May 2008 IDC Page 36 3 3 4 6 Competition The purpose of the competition is to select the best one of the available sets of calibration coefficients The co

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