Mon Jul 04 16:25:41.974 CEST 2022: Starting CMC-q package (b:17) with command cmcq assistant analysis
Mon Jul 04 16:25:41.976 CEST 2022: Analysing data set: E:\TopSpin4.0.8\data\EU_Openscreen\CMCq\CMCq\nmr\Consistent\E4_OS_Plate012_E4\1\pdata\1
Mon Jul 04 16:25:41.984 CEST 2022: Solvent of PROTON is unknown - set to: POLYSOLV
Mon Jul 04 16:25:41.988 CEST 2022: TD: 32768 SI: 65536 SW: 16.028
Mon Jul 04 16:25:41.991 CEST 2022: PT/PPM: 4088.7212 PT/Hz: 6.8157
Mon Jul 04 16:25:42.024 CEST 2022: No HSQC data available
Mon Jul 04 16:25:42.044 CEST 2022: No C13 data available
Mon Jul 04 16:25:42.063 CEST 2022: No HMBC data available
Mon Jul 04 16:25:42.070 CEST 2022: Elapsed time for evaluation (XD Suite): 0.00 s.
Mon Jul 04 16:25:42.090 CEST 2022: Elapsed time for evaluation (SPD Suite): 0.02 s.
Mon Jul 04 16:25:42.251 CEST 2022: Structure is used: true
Mon Jul 04 16:25:42.254 CEST 2022: MOL-File E:/TopSpin4.0.8/data/EU_Openscreen/CMCq/CMCq/nmr/Consistent/E4_OS_Plate012_E4/1/E4_OS_Plate12_E4-519c462b-0fdd-4035-a6bb-6233b05b4486.mol
Mon Jul 04 16:25:42.257 CEST 2022: Elapsed time for evaluation (STD Suite - BCH): 0.16 s.
Mon Jul 04 16:25:42.269 CEST 2022: Initial check warning: SR is not equal to zero; this might not be intended!
Mon Jul 04 16:25:42.272 CEST 2022: Elapsed time for evaluation (ICH Suite): 0.01 s.
Mon Jul 04 16:25:42.275 CEST 2022: Elapsed time for evaluation (EFCH Suite): 0.00 s.
Mon Jul 04 16:25:42.277 CEST 2022: Spectrum is not 13C decoupled.
Mon Jul 04 16:25:42.279 CEST 2022: Spectrum does not contain ERETIC signal.
Mon Jul 04 16:25:42.282 CEST 2022: Spectrum is suppressed.
Mon Jul 04 16:25:42.284 CEST 2022: Elapsed time for evaluation (SPT Suite): 0.01 s.
Mon Jul 04 16:25:42.289 CEST 2022: Suppression frequencies at: 4.654 
Mon Jul 04 16:25:42.291 CEST 2022: Elapsed time for evaluation (SFF Suite): 0.00 s.
Mon Jul 04 16:25:42.294 CEST 2022: Expected impurity: TMS
Mon Jul 04 16:25:42.297 CEST 2022: Expected impurity: DMSO_D5
Mon Jul 04 16:25:42.299 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 16:25:42.302 CEST 2022: Elapsed time for evaluation (IMR Suite): 0.01 s.
Mon Jul 04 16:25:42.304 CEST 2022: RMSD noise: 31518205.382 (10.217/9.717)
Mon Jul 04 16:25:42.307 CEST 2022: Elapsed time for evaluation (ND Suite): 0.00 s.
Mon Jul 04 16:25:42.310 CEST 2022: Elapsed time for evaluation (BASL Suite - BASL_CORR_STANDARD): 0.00 s.
Mon Jul 04 16:25:42.314 CEST 2022: Elapsed time for evaluation (SAR Suite): 0.00 s.
Mon Jul 04 16:25:42.338 CEST 2022: Elapsed time for evaluation (BASL Suite - BASL_POINTS_GOL): 0.02 s.
Mon Jul 04 16:25:42.528 CEST 2022: Number of Peaks: (186, 39)
Mon Jul 04 16:25:42.549 CEST 2022: Elapsed time for evaluation (PP Suite): 0.21 s.
Mon Jul 04 16:25:42.552 CEST 2022: Elapsed time for evaluation (EPF Suite): 0.00 s.
Mon Jul 04 16:25:42.609 CEST 2022: Elapsed time for evaluation (SAR Suite): 0.05 s.
Mon Jul 04 16:25:42.611 CEST 2022: Signal-to-Noise ratio: 1081.54 (3.355 ppm)
Mon Jul 04 16:25:42.614 CEST 2022: Elapsed time for evaluation (SND Suite): 0.00 s.
Mon Jul 04 16:25:42.617 CEST 2022: Elapsed time for evaluation (EXIT Suite): 0.00 s.
Mon Jul 04 16:25:42.620 CEST 2022: Elapsed time for evaluation (PRE Suite): 0.36 s.
Mon Jul 04 16:25:42.717 CEST 2022: Number of Multiplets: 357
Mon Jul 04 16:25:42.720 CEST 2022: Elapsed time for evaluation (MMG Suite): 0.10 s.
Mon Jul 04 16:25:42.819 CEST 2022: Number of Peak Cluster: 38
Mon Jul 04 16:25:42.825 CEST 2022: Elapsed time for evaluation (PCG Suite): 0.10 s.
Mon Jul 04 16:25:42.836 CEST 2022: Elapsed time for evaluation (IMSO Suite): 0.01 s.
Mon Jul 04 16:25:43.099 CEST 2022: Elapsed time for evaluation (SMOOTH Suite): 0.26 s.
Mon Jul 04 16:25:43.124 CEST 2022: Elapsed time for evaluation (PS Suite - BLOCK_5): 0.02 s.
Mon Jul 04 16:25:43.134 CEST 2022: Elapsed time for evaluation (PE Suite): 0.00 s.
Mon Jul 04 16:25:43.146 CEST 2022: Number of consistent PNS: 14
Mon Jul 04 16:25:43.149 CEST 2022: Elapsed time for evaluation (PNS Suite): 0.01 s.
Mon Jul 04 16:25:43.153 CEST 2022: Elapsed time for evaluation (PS Suite - MP): 0.00 s.
Mon Jul 04 16:25:44.485 CEST 2022: No AssignmentSolution for pns 9.705688807085097E-13
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 16:25:46.464 CEST 2022: Elapsed time for evaluation (ASSIGN Suite): 3.31 s.
Mon Jul 04 16:25:46.656 CEST 2022: Elapsed time for evaluation (IN Suite): 0.19 s.
Mon Jul 04 16:25:46.718 CEST 2022: CMC-assist project state: AutoConsistent
Mon Jul 04 16:25:47.090 CEST 2022: Elapsed time for evaluation (FIN Suite): 0.43 s.
Mon Jul 04 16:25:47.094 CEST 2022: Elapsed time for evaluation (EXIT Suite): 0.00 s.
Mon Jul 04 16:25:47.097 CEST 2022: CMC-q finished in 5.12 s.
