Mon Jul 04 16:14:54.958 CEST 2022: Starting CMC-q package (b:17) with command cmcq assistant analysis
Mon Jul 04 16:14:54.960 CEST 2022: Analysing data set: E:\TopSpin4.0.8\data\EU_Openscreen\CMCq\CMCq\nmr\Consistent\D2_OS_Plate09_D2\1\pdata\1
Mon Jul 04 16:14:54.967 CEST 2022: Solvent of PROTON is unknown - set to: POLYSOLV
Mon Jul 04 16:14:54.971 CEST 2022: TD: 32768 SI: 65536 SW: 16.028
Mon Jul 04 16:14:54.974 CEST 2022: PT/PPM: 4088.7212 PT/Hz: 6.8157
Mon Jul 04 16:14:55.324 CEST 2022: No HSQC data available
Mon Jul 04 16:14:55.338 CEST 2022: No C13 data available
Mon Jul 04 16:14:55.351 CEST 2022: No HMBC data available
Mon Jul 04 16:14:55.358 CEST 2022: Elapsed time for evaluation (XD Suite): 0.00 s.
Mon Jul 04 16:14:55.379 CEST 2022: Elapsed time for evaluation (SPD Suite): 0.02 s.
Mon Jul 04 16:14:55.532 CEST 2022: Structure is used: true
Mon Jul 04 16:14:55.551 CEST 2022: MOL-File E:/TopSpin4.0.8/data/EU_Openscreen/CMCq/CMCq/nmr/Consistent/D2_OS_Plate09_D2/1/D2_OS_Plate9_D2-048928bc-fd33-47dc-b805-cdf8e3614792.mol
Mon Jul 04 16:14:55.554 CEST 2022: Elapsed time for evaluation (STD Suite - BCH): 0.17 s.
Mon Jul 04 16:14:55.565 CEST 2022: Initial check warning: SR is not equal to zero; this might not be intended!
Mon Jul 04 16:14:55.567 CEST 2022: Elapsed time for evaluation (ICH Suite): 0.01 s.
Mon Jul 04 16:14:55.570 CEST 2022: Elapsed time for evaluation (EFCH Suite): 0.00 s.
Mon Jul 04 16:14:55.572 CEST 2022: Spectrum is not 13C decoupled.
Mon Jul 04 16:14:55.575 CEST 2022: Spectrum does not contain ERETIC signal.
Mon Jul 04 16:14:55.577 CEST 2022: Spectrum is suppressed.
Mon Jul 04 16:14:55.579 CEST 2022: Elapsed time for evaluation (SPT Suite): 0.01 s.
Mon Jul 04 16:14:55.584 CEST 2022: Suppression frequencies at: 4.654 
Mon Jul 04 16:14:55.586 CEST 2022: Elapsed time for evaluation (SFF Suite): 0.00 s.
Mon Jul 04 16:14:55.589 CEST 2022: Expected impurity: TMS
Mon Jul 04 16:14:55.591 CEST 2022: Expected impurity: DMSO_D5
Mon Jul 04 16:14:55.593 CEST 2022: Expected impurity: CustomImpurity [isActive=true, identifier=DMSO, protonShiftLimitAPpm=2.6, protonShiftLimitBPpm=2.54, protonMultiplicity=other, protonCouplingHz=[], protonNumber=0, carbonShiftLimitAPpm=-100.0, carbonShiftLimitBPpm=-100.0, carbonNumber=0]
Mon Jul 04 16:14:55.595 CEST 2022: Elapsed time for evaluation (IMR Suite): 0.01 s.
Mon Jul 04 16:14:55.598 CEST 2022: RMSD noise: 29936327.664 (12.669/12.169)
Mon Jul 04 16:14:55.600 CEST 2022: Elapsed time for evaluation (ND Suite): 0.00 s.
Mon Jul 04 16:14:55.603 CEST 2022: Elapsed time for evaluation (BASL Suite - BASL_CORR_STANDARD): 0.00 s.
Mon Jul 04 16:14:55.607 CEST 2022: Elapsed time for evaluation (SAR Suite): 0.00 s.
Mon Jul 04 16:14:55.630 CEST 2022: Elapsed time for evaluation (BASL Suite - BASL_POINTS_GOL): 0.02 s.
Mon Jul 04 16:14:55.767 CEST 2022: Number of Peaks: (106, 33)
Mon Jul 04 16:14:55.770 CEST 2022: Elapsed time for evaluation (PP Suite): 0.14 s.
Mon Jul 04 16:14:55.773 CEST 2022: Elapsed time for evaluation (EPF Suite): 0.00 s.
Mon Jul 04 16:14:55.799 CEST 2022: Elapsed time for evaluation (SAR Suite): 0.02 s.
Mon Jul 04 16:14:55.802 CEST 2022: Signal-to-Noise ratio: 1474.18 (7.194 ppm)
Mon Jul 04 16:14:55.805 CEST 2022: Elapsed time for evaluation (SND Suite): 0.00 s.
Mon Jul 04 16:14:55.808 CEST 2022: Elapsed time for evaluation (EXIT Suite): 0.00 s.
Mon Jul 04 16:14:55.810 CEST 2022: Elapsed time for evaluation (PRE Suite): 0.25 s.
Mon Jul 04 16:14:55.851 CEST 2022: Number of Multiplets: 199
Mon Jul 04 16:14:55.854 CEST 2022: Elapsed time for evaluation (MMG Suite): 0.04 s.
Mon Jul 04 16:14:55.911 CEST 2022: Number of Peak Cluster: 26
Mon Jul 04 16:14:55.916 CEST 2022: Elapsed time for evaluation (PCG Suite): 0.06 s.
Mon Jul 04 16:14:55.937 CEST 2022: Elapsed time for evaluation (IMSO Suite): 0.02 s.
Mon Jul 04 16:14:56.130 CEST 2022: Elapsed time for evaluation (SMOOTH Suite): 0.19 s.
Mon Jul 04 16:14:56.136 CEST 2022: Elapsed time for evaluation (PS Suite - BLOCK_5): 0.00 s.
Mon Jul 04 16:14:56.140 CEST 2022: Elapsed time for evaluation (PE Suite): 0.00 s.
Mon Jul 04 16:14:56.145 CEST 2022: Number of consistent PNS: 2
Mon Jul 04 16:14:56.148 CEST 2022: Elapsed time for evaluation (PNS Suite): 0.01 s.
Mon Jul 04 16:14:56.155 CEST 2022: Elapsed time for evaluation (PS Suite - MP): 0.00 s.
Mon Jul 04 16:14:56.445 CEST 2022: No AssignmentSolution for pns 1.050915007308595E-12
java.util.NoSuchElementException: null
	at java.util.TreeMap.key(TreeMap.java:1327) ~[?:1.8.0_265]
	at java.util.TreeMap.firstKey(TreeMap.java:290) ~[?:1.8.0_265]
	at java.util.TreeSet.first(TreeSet.java:394) ~[?:1.8.0_265]
	at de.bruker.nmr.an.sq1h.assign.AssignmentSeeker.setCountersToBestSolution(AssignmentSeeker.java:224) [sq1h-4.1.3.jar:?]
	at de.bruker.nmr.an.sq1h.assign.AssignmentSeekerClockWork.cleverlyCombineListsIteratively(AssignmentSeekerClockWork.java:340) [sq1h-4.1.3.jar:?]
	at de.bruker.nmr.an.sq1h.assign.AssignmentSeekerClockWork.seekAssignments(AssignmentSeekerClockWork.java:65) [sq1h-4.1.3.jar:?]
	at de.bruker.nmr.an.sq1h.assign.AssignmentSeekerSimulatedAnnealing.simulatedAnnealingAlgorithm(AssignmentSeekerSimulatedAnnealing.java:136) [sq1h-4.1.3.jar:?]
	at de.bruker.nmr.an.sq1h.assign.AssignmentSeekerSimulatedAnnealing.seekAssignments(AssignmentSeekerSimulatedAnnealing.java:93) [sq1h-4.1.3.jar:?]
	at de.bruker.nmr.an.sq1h.assign.AssignatorStructure.generateAssignmentSolutionsForPns(AssignatorStructure.java:359) [sq1h-4.1.3.jar:?]
	at de.bruker.nmr.an.sq1h.assign.AssignatorStructure.generateAssignmentSolutionsForPns(AssignatorStructure.java:285) [sq1h-4.1.3.jar:?]
	at de.bruker.nmr.an.sq1h.assign.AssignatorStructure.generateAssignmentSolutionsByIterationThroughPnsList(AssignatorStructure.java:238) [sq1h-4.1.3.jar:?]
	at de.bruker.nmr.an.sq1h.assign.AssignatorStructure.generateAssignments(AssignatorStructure.java:107) [sq1h-4.1.3.jar:?]
	at de.bruker.nmr.an.sq1h.assign.AssignmentSuite.executeState(AssignmentSuite.java:94) [sq1h-4.1.3.jar:?]
	at de.bruker.nmr.an.sq1h.machine.StateBase.execute(StateBase.java:72) [sq1h-4.1.3.jar:?]
	at de.bruker.nmr.an.sq1h.machine.StateMachineBase.execute(StateMachineBase.java:196) [sq1h-4.1.3.jar:?]
	at de.bruker.nmr.an.sq1h.machine.StateMachineBase.start(StateMachineBase.java:88) [sq1h-4.1.3.jar:?]
	at de.bruker.nmr.an.sq1h.Spectrum_Quantification_1H.analysisRoutine(Spectrum_Quantification_1H.java:418) [sq1h-4.1.3.jar:?]
	at de.bruker.nmr.an.sq1h.Spectrum_Quantification_1H.launchAnalysis(Spectrum_Quantification_1H.java:332) [sq1h-4.1.3.jar:?]
	at de.bruker.nmr.an.sq1h.Spectrum_Quantification_1H.commandInterpreter(Spectrum_Quantification_1H.java:182) [sq1h-4.1.3.jar:?]
	at sun.reflect.GeneratedMethodAccessor47.invoke(Unknown Source) ~[?:?]
	at sun.reflect.DelegatingMethodAccessorImpl.invoke(DelegatingMethodAccessorImpl.java:43) ~[?:1.8.0_265]
	at java.lang.reflect.Method.invoke(Method.java:498) ~[?:1.8.0_265]
	at de.bruker.nmr.mfw.base.CmdThreadImpl.executeMethod(CmdThreadImpl.java:646) [top_base-4.1.3.jar:?]
	at de.bruker.nmr.mfw.base.CmdThreadImpl.doJmethod(CmdThreadImpl.java:563) [top_base-4.1.3.jar:?]
	at de.bruker.nmr.mfw.base.CmdThreadImpl.exec(CmdThreadImpl.java:521) [top_base-4.1.3.jar:?]
	at de.bruker.nmr.mfw.base.CmdThreadImpl.run(CmdThreadImpl.java:494) [top_base-4.1.3.jar:?]
java.util.TreeMap.key(TreeMap.java:1327)
java.util.TreeMap.firstKey(TreeMap.java:290)
java.util.TreeSet.first(TreeSet.java:394)
de.bruker.nmr.an.sq1h.assign.AssignmentSeeker.setCountersToBestSolution(AssignmentSeeker.java:224)
de.bruker.nmr.an.sq1h.assign.AssignmentSeekerClockWork.cleverlyCombineListsIteratively(AssignmentSeekerClockWork.java:340)
de.bruker.nmr.an.sq1h.assign.AssignmentSeekerClockWork.seekAssignments(AssignmentSeekerClockWork.java:65)
de.bruker.nmr.an.sq1h.assign.AssignmentSeekerSimulatedAnnealing.simulatedAnnealingAlgorithm(AssignmentSeekerSimulatedAnnealing.java:136)
de.bruker.nmr.an.sq1h.assign.AssignmentSeekerSimulatedAnnealing.seekAssignments(AssignmentSeekerSimulatedAnnealing.java:93)
de.bruker.nmr.an.sq1h.assign.AssignatorStructure.generateAssignmentSolutionsForPns(AssignatorStructure.java:359)
de.bruker.nmr.an.sq1h.assign.AssignatorStructure.generateAssignmentSolutionsForPns(AssignatorStructure.java:285)
de.bruker.nmr.an.sq1h.assign.AssignatorStructure.generateAssignmentSolutionsByIterationThroughPnsList(AssignatorStructure.java:238)
de.bruker.nmr.an.sq1h.assign.AssignatorStructure.generateAssignments(AssignatorStructure.java:107)
de.bruker.nmr.an.sq1h.assign.AssignmentSuite.executeState(AssignmentSuite.java:94)
de.bruker.nmr.an.sq1h.machine.StateBase.execute(StateBase.java:72)
de.bruker.nmr.an.sq1h.machine.StateMachineBase.execute(StateMachineBase.java:196)
de.bruker.nmr.an.sq1h.machine.StateMachineBase.start(StateMachineBase.java:88)
de.bruker.nmr.an.sq1h.Spectrum_Quantification_1H.analysisRoutine(Spectrum_Quantification_1H.java:418)
de.bruker.nmr.an.sq1h.Spectrum_Quantification_1H.launchAnalysis(Spectrum_Quantification_1H.java:332)
de.bruker.nmr.an.sq1h.Spectrum_Quantification_1H.commandInterpreter(Spectrum_Quantification_1H.java:182)
sun.reflect.GeneratedMethodAccessor47.invoke(Unknown Source)
sun.reflect.DelegatingMethodAccessorImpl.invoke(DelegatingMethodAccessorImpl.java:43)
java.lang.reflect.Method.invoke(Method.java:498)
de.bruker.nmr.mfw.base.CmdThreadImpl.executeMethod(CmdThreadImpl.java:646)
de.bruker.nmr.mfw.base.CmdThreadImpl.doJmethod(CmdThreadImpl.java:563)
de.bruker.nmr.mfw.base.CmdThreadImpl.exec(CmdThreadImpl.java:521)
de.bruker.nmr.mfw.base.CmdThreadImpl.run(CmdThreadImpl.java:494)
Mon Jul 04 16:14:57.454 CEST 2022: Elapsed time for evaluation (ASSIGN Suite): 1.30 s.
Mon Jul 04 16:15:00.322 CEST 2022: Elapsed time for evaluation (IN Suite): 2.86 s.
Mon Jul 04 16:15:00.372 CEST 2022: CMC-assist project state: AutoConsistent
Mon Jul 04 16:15:00.722 CEST 2022: Elapsed time for evaluation (FIN Suite): 0.40 s.
Mon Jul 04 16:15:00.725 CEST 2022: Elapsed time for evaluation (EXIT Suite): 0.00 s.
Mon Jul 04 16:15:00.728 CEST 2022: CMC-q finished in 5.77 s.
