Mon Jul 04 16:41:20.925 CEST 2022: Starting CMC-q package (b:17) with command cmcq assistant analysis
Mon Jul 04 16:41:20.928 CEST 2022: Analysing data set: E:\TopSpin4.0.8\data\EU_Openscreen\CMCq\CMCq\nmr\Consistent\D4_OS_Plate04_D4\1\pdata\1
Mon Jul 04 16:41:20.935 CEST 2022: Solvent of PROTON is unknown - set to: POLYSOLV
Mon Jul 04 16:41:20.939 CEST 2022: TD: 32768 SI: 65536 SW: 16.028
Mon Jul 04 16:41:20.942 CEST 2022: PT/PPM: 4088.7212 PT/Hz: 6.8157
Mon Jul 04 16:41:21.188 CEST 2022: No HSQC data available
Mon Jul 04 16:41:21.201 CEST 2022: No C13 data available
Mon Jul 04 16:41:21.214 CEST 2022: No HMBC data available
Mon Jul 04 16:41:21.222 CEST 2022: Elapsed time for evaluation (XD Suite): 0.01 s.
Mon Jul 04 16:41:21.243 CEST 2022: Elapsed time for evaluation (SPD Suite): 0.02 s.
Mon Jul 04 16:41:21.349 CEST 2022: Structure is used: true
Mon Jul 04 16:41:21.352 CEST 2022: MOL-File E:/TopSpin4.0.8/data/EU_Openscreen/CMCq/CMCq/nmr/Consistent/D4_OS_Plate04_D4/1/D4_OS_Plate04_D4-b4fafeb2-dbce-442d-b839-f04c230e60c2.mol
Mon Jul 04 16:41:21.355 CEST 2022: Elapsed time for evaluation (STD Suite - BCH): 0.11 s.
Mon Jul 04 16:41:21.593 CEST 2022: Initial check warning: SR is not equal to zero; this might not be intended!
Mon Jul 04 16:41:21.596 CEST 2022: Elapsed time for evaluation (ICH Suite): 0.24 s.
Mon Jul 04 16:41:21.599 CEST 2022: Elapsed time for evaluation (EFCH Suite): 0.00 s.
Mon Jul 04 16:41:21.601 CEST 2022: Spectrum is not 13C decoupled.
Mon Jul 04 16:41:21.603 CEST 2022: Spectrum does not contain ERETIC signal.
Mon Jul 04 16:41:21.606 CEST 2022: Spectrum is suppressed.
Mon Jul 04 16:41:21.608 CEST 2022: Elapsed time for evaluation (SPT Suite): 0.01 s.
Mon Jul 04 16:41:21.612 CEST 2022: Suppression frequencies at: 4.654 
Mon Jul 04 16:41:21.615 CEST 2022: Elapsed time for evaluation (SFF Suite): 0.00 s.
Mon Jul 04 16:41:21.618 CEST 2022: Expected impurity: TMS
Mon Jul 04 16:41:21.620 CEST 2022: Expected impurity: DMSO_D5
Mon Jul 04 16:41:21.623 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 16:41:21.625 CEST 2022: Elapsed time for evaluation (IMR Suite): 0.01 s.
Mon Jul 04 16:41:21.627 CEST 2022: RMSD noise: 31194120.222 (6.949/6.449)
Mon Jul 04 16:41:21.630 CEST 2022: Elapsed time for evaluation (ND Suite): 0.00 s.
Mon Jul 04 16:41:21.633 CEST 2022: Elapsed time for evaluation (BASL Suite - BASL_CORR_STANDARD): 0.00 s.
Mon Jul 04 16:41:21.636 CEST 2022: Elapsed time for evaluation (SAR Suite): 0.00 s.
Mon Jul 04 16:41:21.660 CEST 2022: Elapsed time for evaluation (BASL Suite - BASL_POINTS_GOL): 0.02 s.
Mon Jul 04 16:41:21.797 CEST 2022: Number of Peaks: (86, 34)
Mon Jul 04 16:41:21.821 CEST 2022: Elapsed time for evaluation (PP Suite): 0.16 s.
Mon Jul 04 16:41:21.823 CEST 2022: Elapsed time for evaluation (EPF Suite): 0.00 s.
Mon Jul 04 16:41:21.872 CEST 2022: Elapsed time for evaluation (SAR Suite): 0.05 s.
Mon Jul 04 16:41:21.875 CEST 2022: Signal-to-Noise ratio: 5842.67 (1.282 ppm)
Mon Jul 04 16:41:21.878 CEST 2022: Elapsed time for evaluation (SND Suite): 0.00 s.
Mon Jul 04 16:41:21.880 CEST 2022: Elapsed time for evaluation (EXIT Suite): 0.00 s.
Mon Jul 04 16:41:21.883 CEST 2022: Elapsed time for evaluation (PRE Suite): 0.53 s.
Mon Jul 04 16:41:21.951 CEST 2022: Number of Multiplets: 202
Mon Jul 04 16:41:21.954 CEST 2022: Elapsed time for evaluation (MMG Suite): 0.07 s.
Mon Jul 04 16:41:22.005 CEST 2022: Number of Peak Cluster: 20
Mon Jul 04 16:41:22.011 CEST 2022: Elapsed time for evaluation (PCG Suite): 0.05 s.
Mon Jul 04 16:41:22.016 CEST 2022: Elapsed time for evaluation (IMSO Suite): 0.00 s.
Mon Jul 04 16:41:22.190 CEST 2022: Elapsed time for evaluation (SMOOTH Suite): 0.17 s.
Mon Jul 04 16:41:22.194 CEST 2022: Elapsed time for evaluation (PS Suite - BLOCK_5): 0.00 s.
Mon Jul 04 16:41:22.198 CEST 2022: Elapsed time for evaluation (PE Suite): 0.00 s.
Mon Jul 04 16:41:22.202 CEST 2022: Number of consistent PNS: 2
Mon Jul 04 16:41:22.204 CEST 2022: Elapsed time for evaluation (PNS Suite): 0.00 s.
Mon Jul 04 16:41:22.207 CEST 2022: Elapsed time for evaluation (PS Suite - MP): 0.00 s.
Mon Jul 04 16:41:22.242 CEST 2022: No AssignmentSolution for pns 6.003081368257844E-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.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.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.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.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 16:41:22.246 CEST 2022: Elapsed time for evaluation (ASSIGN Suite): 0.04 s.
Mon Jul 04 16:41:22.839 CEST 2022: Elapsed time for evaluation (IN Suite): 0.59 s.
Mon Jul 04 16:41:23.162 CEST 2022: Elapsed time for evaluation (BU Suite): 0.32 s.
Mon Jul 04 16:41:23.214 CEST 2022: CMC-assist project state: AutoInconsistent
Mon Jul 04 16:41:23.217 CEST 2022: INCONSISTENT: Only invalid AssignmentSolutions.
Mon Jul 04 16:41:23.545 CEST 2022: Elapsed time for evaluation (FIN Suite): 0.38 s.
Mon Jul 04 16:41:23.548 CEST 2022: Elapsed time for evaluation (EXIT Suite): 0.00 s.
Mon Jul 04 16:41:23.550 CEST 2022: CMC-q finished in 2.62 s.
