Mon Jul 04 16:10:22.336 CEST 2022: Starting CMC-q package (b:17) with command cmcq assistant analysis
Mon Jul 04 16:10:22.338 CEST 2022: Analysing data set: E:\TopSpin4.0.8\data\EU_Openscreen\CMCq\CMCq\nmr\Consistent\F2_OS_Plate01_F2\1\pdata\1
Mon Jul 04 16:10:22.345 CEST 2022: Solvent of PROTON is unknown - set to: POLYSOLV
Mon Jul 04 16:10:22.349 CEST 2022: TD: 32768 SI: 65536 SW: 16.028
Mon Jul 04 16:10:22.352 CEST 2022: PT/PPM: 4088.7212 PT/Hz: 6.8157
Mon Jul 04 16:10:22.387 CEST 2022: No HSQC data available
Mon Jul 04 16:10:22.398 CEST 2022: No C13 data available
Mon Jul 04 16:10:22.411 CEST 2022: No HMBC data available
Mon Jul 04 16:10:22.438 CEST 2022: Elapsed time for evaluation (XD Suite): 0.02 s.
Mon Jul 04 16:10:22.455 CEST 2022: Elapsed time for evaluation (SPD Suite): 0.01 s.
Mon Jul 04 16:10:22.578 CEST 2022: Structure is used: true
Mon Jul 04 16:10:22.581 CEST 2022: MOL-File E:/TopSpin4.0.8/data/EU_Openscreen/CMCq/CMCq/nmr/Consistent/F2_OS_Plate01_F2/1/F2_OS_Plate1_F2-e842ee59-a48a-4cc9-8510-ab6c671498d7.mol
Mon Jul 04 16:10:22.583 CEST 2022: Elapsed time for evaluation (STD Suite - BCH): 0.13 s.
Mon Jul 04 16:10:22.589 CEST 2022: Initial check warning: SR is not equal to zero; this might not be intended!
Mon Jul 04 16:10:22.591 CEST 2022: Elapsed time for evaluation (ICH Suite): 0.01 s.
Mon Jul 04 16:10:22.595 CEST 2022: Elapsed time for evaluation (EFCH Suite): 0.00 s.
Mon Jul 04 16:10:22.597 CEST 2022: Spectrum is not 13C decoupled.
Mon Jul 04 16:10:22.599 CEST 2022: Spectrum does not contain ERETIC signal.
Mon Jul 04 16:10:22.602 CEST 2022: Spectrum is suppressed.
Mon Jul 04 16:10:22.604 CEST 2022: Elapsed time for evaluation (SPT Suite): 0.01 s.
Mon Jul 04 16:10:22.609 CEST 2022: Suppression frequencies at: 4.654 
Mon Jul 04 16:10:22.611 CEST 2022: Elapsed time for evaluation (SFF Suite): 0.00 s.
Mon Jul 04 16:10:22.614 CEST 2022: Expected impurity: TMS
Mon Jul 04 16:10:22.617 CEST 2022: Expected impurity: DMSO_D5
Mon Jul 04 16:10:22.619 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 16:10:22.622 CEST 2022: Elapsed time for evaluation (IMR Suite): 0.01 s.
Mon Jul 04 16:10:22.624 CEST 2022: RMSD noise: 29034381.160 (-2.860/-3.359)
Mon Jul 04 16:10:22.627 CEST 2022: Elapsed time for evaluation (ND Suite): 0.00 s.
Mon Jul 04 16:10:22.630 CEST 2022: Elapsed time for evaluation (BASL Suite - BASL_CORR_STANDARD): 0.00 s.
Mon Jul 04 16:10:22.634 CEST 2022: Elapsed time for evaluation (SAR Suite): 0.00 s.
Mon Jul 04 16:10:22.657 CEST 2022: Elapsed time for evaluation (BASL Suite - BASL_POINTS_GOL): 0.02 s.
Mon Jul 04 16:10:22.779 CEST 2022: Number of Peaks: (116, 21)
Mon Jul 04 16:10:22.782 CEST 2022: Elapsed time for evaluation (PP Suite): 0.12 s.
Mon Jul 04 16:10:22.785 CEST 2022: Elapsed time for evaluation (EPF Suite): 0.00 s.
Mon Jul 04 16:10:22.865 CEST 2022: Elapsed time for evaluation (SAR Suite): 0.08 s.
Mon Jul 04 16:10:22.868 CEST 2022: Signal-to-Noise ratio: 8033.69 (2.246 ppm)
Mon Jul 04 16:10:22.871 CEST 2022: Elapsed time for evaluation (SND Suite): 0.00 s.
Mon Jul 04 16:10:22.873 CEST 2022: Elapsed time for evaluation (EXIT Suite): 0.00 s.
Mon Jul 04 16:10:22.876 CEST 2022: Elapsed time for evaluation (PRE Suite): 0.29 s.
Mon Jul 04 16:10:22.912 CEST 2022: Number of Multiplets: 178
Mon Jul 04 16:10:22.939 CEST 2022: Elapsed time for evaluation (MMG Suite): 0.06 s.
Mon Jul 04 16:10:23.020 CEST 2022: Number of Peak Cluster: 42
Mon Jul 04 16:10:23.026 CEST 2022: Elapsed time for evaluation (PCG Suite): 0.09 s.
Mon Jul 04 16:10:23.040 CEST 2022: Elapsed time for evaluation (IMSO Suite): 0.01 s.
Mon Jul 04 16:10:23.187 CEST 2022: Elapsed time for evaluation (SMOOTH Suite): 0.14 s.
Mon Jul 04 16:10:23.193 CEST 2022: Elapsed time for evaluation (PS Suite - BLOCK_5): 0.00 s.
Mon Jul 04 16:10:23.199 CEST 2022: Elapsed time for evaluation (PE Suite): 0.00 s.
Mon Jul 04 16:10:23.203 CEST 2022: Number of consistent PNS: 4
Mon Jul 04 16:10:23.206 CEST 2022: Elapsed time for evaluation (PNS Suite): 0.00 s.
Mon Jul 04 16:10:23.209 CEST 2022: Elapsed time for evaluation (PS Suite - MP): 0.00 s.
Mon Jul 04 16:10:23.248 CEST 2022: No AssignmentSolution for pns 1.2782574626717371E-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.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.NativeMethodAccessorImpl.invoke0(Native Method) ~[?:1.8.0_265]
	at sun.reflect.NativeMethodAccessorImpl.invoke(NativeMethodAccessorImpl.java:62) ~[?:1.8.0_265]
	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.NativeMethodAccessorImpl.invoke0(Native Method)
sun.reflect.NativeMethodAccessorImpl.invoke(NativeMethodAccessorImpl.java:62)
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 16:10:23.252 CEST 2022: Elapsed time for evaluation (ASSIGN Suite): 0.04 s.
Mon Jul 04 16:10:23.443 CEST 2022: Elapsed time for evaluation (IN Suite): 0.19 s.
Mon Jul 04 16:10:24.310 CEST 2022: Elapsed time for evaluation (BU Suite): 0.86 s.
Mon Jul 04 16:10:24.358 CEST 2022: CMC-assist project state: AutoInconsistent
Mon Jul 04 16:10:24.360 CEST 2022: INCONSISTENT: Only invalid AssignmentSolutions.
Mon Jul 04 16:10:24.692 CEST 2022: Elapsed time for evaluation (FIN Suite): 0.38 s.
Mon Jul 04 16:10:24.695 CEST 2022: Elapsed time for evaluation (EXIT Suite): 0.00 s.
Mon Jul 04 16:10:24.697 CEST 2022: CMC-q finished in 2.36 s.
