Tue Jul 05 12:11:39.095 CEST 2022: Starting CMC-q package (b:17) with command cmcq assistant analysis
Tue Jul 05 12:11:39.098 CEST 2022: Analysing data set: E:\TopSpin4.0.8\data\EU_Openscreen\CMCq\CMCq\nmr\Consistent\H11_EUOS_Plate07_H11\1\pdata\1
Tue Jul 05 12:11:39.105 CEST 2022: Solvent of PROTON is unknown - set to: POLYSOLV
Tue Jul 05 12:11:39.109 CEST 2022: TD: 32768 SI: 65536 SW: 13.663
Tue Jul 05 12:11:39.111 CEST 2022: PT/PPM: 4796.3850 PT/Hz: 7.9953
Tue Jul 05 12:11:39.229 CEST 2022: No HSQC data available
Tue Jul 05 12:11:39.241 CEST 2022: No C13 data available
Tue Jul 05 12:11:39.254 CEST 2022: No HMBC data available
Tue Jul 05 12:11:39.261 CEST 2022: Elapsed time for evaluation (XD Suite): 0.00 s.
Tue Jul 05 12:11:39.282 CEST 2022: Elapsed time for evaluation (SPD Suite): 0.02 s.
Tue Jul 05 12:11:39.370 CEST 2022: Structure is used: true
Tue Jul 05 12:11:39.386 CEST 2022: MOL-File E:/TopSpin4.0.8/data/EU_Openscreen/CMCq/CMCq/nmr/Consistent/H11_EUOS_Plate07_H11/1/H11_EUOS_Plate07_H11-7e54959e-1fcc-4ed4-a842-216c5bbf9805.mol
Tue Jul 05 12:11:39.389 CEST 2022: Elapsed time for evaluation (STD Suite - BCH): 0.10 s.
Tue Jul 05 12:11:39.419 CEST 2022: Initial check warning: SR is not equal to zero; this might not be intended!
Tue Jul 05 12:11:39.422 CEST 2022: Elapsed time for evaluation (ICH Suite): 0.03 s.
Tue Jul 05 12:11:39.425 CEST 2022: Elapsed time for evaluation (EFCH Suite): 0.00 s.
Tue Jul 05 12:11:39.427 CEST 2022: Spectrum is not 13C decoupled.
Tue Jul 05 12:11:39.430 CEST 2022: Spectrum does not contain ERETIC signal.
Tue Jul 05 12:11:39.432 CEST 2022: Spectrum is suppressed.
Tue Jul 05 12:11:39.434 CEST 2022: Elapsed time for evaluation (SPT Suite): 0.01 s.
Tue Jul 05 12:11:39.439 CEST 2022: Suppression frequencies at: 4.661 
Tue Jul 05 12:11:39.441 CEST 2022: Elapsed time for evaluation (SFF Suite): 0.00 s.
Tue Jul 05 12:11:39.444 CEST 2022: Expected impurity: TMS
Tue Jul 05 12:11:39.447 CEST 2022: Expected impurity: DMSO_D5
Tue Jul 05 12:11:39.449 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]
Tue Jul 05 12:11:39.451 CEST 2022: Expected impurity: CustomImpurity [isActive=true, identifier=DSS, protonShiftLimitAPpm=-0.5, protonShiftLimitBPpm=0.1, protonMultiplicity=other, protonCouplingHz=[], protonNumber=0, carbonShiftLimitAPpm=-100.0, carbonShiftLimitBPpm=-100.0, carbonNumber=0]
Tue Jul 05 12:11:39.453 CEST 2022: Elapsed time for evaluation (IMR Suite): 0.01 s.
Tue Jul 05 12:11:39.456 CEST 2022: RMSD noise: 18637578.622 (5.951/5.451)
Tue Jul 05 12:11:39.458 CEST 2022: Elapsed time for evaluation (ND Suite): 0.00 s.
Tue Jul 05 12:11:39.461 CEST 2022: Elapsed time for evaluation (BASL Suite - BASL_CORR_STANDARD): 0.00 s.
Tue Jul 05 12:11:39.465 CEST 2022: Elapsed time for evaluation (SAR Suite): 0.00 s.
Tue Jul 05 12:11:39.490 CEST 2022: Elapsed time for evaluation (BASL Suite - BASL_POINTS_GOL): 0.02 s.
Tue Jul 05 12:11:39.578 CEST 2022: Number of Peaks: (77, 6)
Tue Jul 05 12:11:39.580 CEST 2022: Elapsed time for evaluation (PP Suite): 0.09 s.
Tue Jul 05 12:11:39.583 CEST 2022: Elapsed time for evaluation (EPF Suite): 0.00 s.
Tue Jul 05 12:11:39.618 CEST 2022: Elapsed time for evaluation (SAR Suite): 0.03 s.
Tue Jul 05 12:11:39.621 CEST 2022: Signal-to-Noise ratio: 185.62 (7.364 ppm)
Tue Jul 05 12:11:39.625 CEST 2022: Elapsed time for evaluation (SND Suite): 0.00 s.
Tue Jul 05 12:11:39.627 CEST 2022: Elapsed time for evaluation (EXIT Suite): 0.00 s.
Tue Jul 05 12:11:39.630 CEST 2022: Elapsed time for evaluation (PRE Suite): 0.24 s.
Tue Jul 05 12:11:39.654 CEST 2022: Number of Multiplets: 138
Tue Jul 05 12:11:39.656 CEST 2022: Elapsed time for evaluation (MMG Suite): 0.02 s.
Tue Jul 05 12:11:39.706 CEST 2022: Number of Peak Cluster: 25
Tue Jul 05 12:11:39.712 CEST 2022: Elapsed time for evaluation (PCG Suite): 0.05 s.
Tue Jul 05 12:11:39.751 CEST 2022: Elapsed time for evaluation (IMSO Suite): 0.04 s.
Tue Jul 05 12:11:39.896 CEST 2022: Elapsed time for evaluation (SMOOTH Suite): 0.14 s.
Tue Jul 05 12:11:39.905 CEST 2022: Elapsed time for evaluation (PS Suite - BLOCK_5): 0.01 s.
Tue Jul 05 12:11:39.910 CEST 2022: Elapsed time for evaluation (PE Suite): 0.00 s.
Tue Jul 05 12:11:39.914 CEST 2022: Number of consistent PNS: 3
Tue Jul 05 12:11:39.916 CEST 2022: Elapsed time for evaluation (PNS Suite): 0.00 s.
Tue Jul 05 12:11:39.921 CEST 2022: Elapsed time for evaluation (PS Suite - MP): 0.00 s.
Tue Jul 05 12:11:39.934 CEST 2022: No AssignmentSolution for pns 1.8209096619753845E-11
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.AssignatorStructure.generateAssignmentSolutionsForPns(AssignatorStructure.java:373) [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.GeneratedMethodAccessor39.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.AssignatorStructure.generateAssignmentSolutionsForPns(AssignatorStructure.java:373)
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.GeneratedMethodAccessor39.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)
Tue Jul 05 12:11:39.937 CEST 2022: Elapsed time for evaluation (ASSIGN Suite): 0.01 s.
Tue Jul 05 12:11:40.093 CEST 2022: Elapsed time for evaluation (IN Suite): 0.15 s.
Tue Jul 05 12:11:40.145 CEST 2022: CMC-assist project state: AutoConsistent
Tue Jul 05 12:11:40.148 CEST 2022: Impurity 13C satellite filter active!
Tue Jul 05 12:11:40.517 CEST 2022: Elapsed time for evaluation (FIN Suite): 0.42 s.
Tue Jul 05 12:11:40.539 CEST 2022: Elapsed time for evaluation (EXIT Suite): 0.00 s.
Tue Jul 05 12:11:40.541 CEST 2022: CMC-q finished in 1.45 s.
