Wed May 08 09:18:03.521 CEST 2019: Starting CMC-q package (b:143) with command cmcq assistant analysis
Wed May 08 09:18:03.537 CEST 2019: Analysing data set: C:\data\iNEXT-G2\nmr\P1_24\1\pdata\1
Wed May 08 09:18:03.552 CEST 2019: Solvent of PROTON: H2O
Wed May 08 09:18:03.568 CEST 2019: TD: 32768 SI: 65536 SW: 12.016
Wed May 08 09:18:03.599 CEST 2019: PT/PPM: 5454.0825 PT/Hz: 9.0876
Wed May 08 09:18:03.630 CEST 2019: No HSQC data available
Wed May 08 09:18:03.646 CEST 2019: No C13 data available
Wed May 08 09:18:03.662 CEST 2019: No HMBC data available
Wed May 08 09:18:03.662 CEST 2019: Elapsed time for evaluation (XD Suite): 0.00 s.
Wed May 08 09:18:03.709 CEST 2019: Elapsed time for evaluation (SPD Suite): 0.04 s.
Wed May 08 09:18:04.656 CEST 2019: Structure is used: true
Wed May 08 09:18:04.671 CEST 2019: MOL-File C:/data/iNEXT-G2/nmr/P1_24/1/90.mol
Wed May 08 09:18:04.687 CEST 2019: Elapsed time for evaluation (STD Suite - BCH): 0.96 s.
Wed May 08 09:18:04.698 CEST 2019: Elapsed time for evaluation (ICH Suite): 0.01 s.
Wed May 08 09:18:04.698 CEST 2019: Elapsed time for evaluation (EFCH Suite): 0.00 s.
Wed May 08 09:18:04.714 CEST 2019: Spectrum is not 13C decoupled.
Wed May 08 09:18:04.714 CEST 2019: Spectrum does not contain ERETIC signal.
Wed May 08 09:18:04.730 CEST 2019: Spectrum is suppressed.
Wed May 08 09:18:04.730 CEST 2019: Elapsed time for evaluation (SPT Suite): 0.02 s.
Wed May 08 09:18:04.745 CEST 2019: Suppression frequencies at: 4.650 
Wed May 08 09:18:04.745 CEST 2019: Elapsed time for evaluation (SFF Suite): 0.01 s.
Wed May 08 09:18:04.761 CEST 2019: Expected impurity: TSP
Wed May 08 09:18:04.761 CEST 2019: Expected impurity: DMSO_D5
Wed May 08 09:18:04.777 CEST 2019: Expected impurity: CustomImpurity [isActive=true, identifier=Imp1, protonShiftLimitAPpm=2.4, protonShiftLimitBPpm=2.5, protonMultiplicity=other, protonCouplingHz=[], protonNumber=0, carbonShiftLimitAPpm=-100.0, carbonShiftLimitBPpm=-100.0, carbonNumber=0]
Wed May 08 09:18:04.777 CEST 2019: Expected impurity: CustomImpurity [isActive=true, identifier=Imp2, protonShiftLimitAPpm=2.7, protonShiftLimitBPpm=2.76, protonMultiplicity=other, protonCouplingHz=[], protonNumber=0, carbonShiftLimitAPpm=-100.0, carbonShiftLimitBPpm=-100.0, carbonNumber=0]
Wed May 08 09:18:04.792 CEST 2019: Elapsed time for evaluation (IMR Suite): 0.03 s.
Wed May 08 09:18:04.792 CEST 2019: RMSD noise: 712.259 (6.462/5.963)
Wed May 08 09:18:04.808 CEST 2019: Elapsed time for evaluation (ND Suite): 0.01 s.
Wed May 08 09:18:04.808 CEST 2019: Elapsed time for evaluation (BASL Suite - BASL_CORR_STANDARD): 0.00 s.
Wed May 08 09:18:04.823 CEST 2019: Elapsed time for evaluation (SAR Suite): 0.00 s.
Wed May 08 09:18:04.855 CEST 2019: Elapsed time for evaluation (BASL Suite - BASL_POINTS_GOL): 0.03 s.
Wed May 08 09:18:05.262 CEST 2019: Number of Peaks: (89, 39)
Wed May 08 09:18:05.278 CEST 2019: Elapsed time for evaluation (PP Suite): 0.40 s.
Wed May 08 09:18:05.278 CEST 2019: Elapsed time for evaluation (EPF Suite): 0.00 s.
Wed May 08 09:18:05.293 CEST 2019: Elapsed time for evaluation (SAR Suite): 0.00 s.
Wed May 08 09:18:05.293 CEST 2019: Signal-to-Noise ratio: 709.02 (3.629 ppm)
Wed May 08 09:18:05.309 CEST 2019: Elapsed time for evaluation (SND Suite): 0.01 s.
Wed May 08 09:18:05.309 CEST 2019: Elapsed time for evaluation (EXIT Suite): 0.00 s.
Wed May 08 09:18:05.325 CEST 2019: Elapsed time for evaluation (PRE Suite): 0.63 s.
Wed May 08 09:18:05.715 CEST 2019: Number of Multiplets: 259
Wed May 08 09:18:05.731 CEST 2019: Elapsed time for evaluation (MMG Suite): 0.40 s.
Wed May 08 09:18:05.898 CEST 2019: Number of Peak Cluster: 16
Wed May 08 09:18:05.914 CEST 2019: Elapsed time for evaluation (PCG Suite): 0.17 s.
Wed May 08 09:18:05.952 CEST 2019: Elapsed time for evaluation (IMSO Suite): 0.04 s.
Wed May 08 09:18:06.698 CEST 2019: Elapsed time for evaluation (SMOOTH Suite): 0.73 s.
Wed May 08 09:18:06.729 CEST 2019: Elapsed time for evaluation (PS Suite - BLOCK_5): 0.02 s.
Wed May 08 09:18:06.745 CEST 2019: Elapsed time for evaluation (PE Suite): 0.00 s.
Wed May 08 09:18:06.760 CEST 2019: Number of consistent PNS: 7
Wed May 08 09:18:06.776 CEST 2019: Elapsed time for evaluation (PNS Suite): 0.02 s.
Wed May 08 09:18:06.885 CEST 2019: Elapsed time for evaluation (PS Suite - MP): 0.10 s.
Wed May 08 09:18:17.053 CEST 2019: No AssignmentSolution for pns 7.562294596062494E-8
java.util.NoSuchElementException: null
	at java.util.TreeMap.key(TreeMap.java:1327) ~[?:1.8.0_192]
	at java.util.TreeMap.firstKey(TreeMap.java:290) ~[?:1.8.0_192]
	at java.util.TreeSet.first(TreeSet.java:394) ~[?:1.8.0_192]
	at de.bruker.nmr.an.sq1h.assign.AssignmentSeeker.setCountersToBestSolution(AssignmentSeeker.java:220) [sq1h-3.6.1.jar:?]
	at de.bruker.nmr.an.sq1h.assign.AssignmentSeekerClockWork.cleverlyCombineListsIteratively(AssignmentSeekerClockWork.java:340) [sq1h-3.6.1.jar:?]
	at de.bruker.nmr.an.sq1h.assign.AssignmentSeekerClockWork.seekAssignments(AssignmentSeekerClockWork.java:65) [sq1h-3.6.1.jar:?]
	at de.bruker.nmr.an.sq1h.assign.AssignmentSeekerSimulatedAnnealing.simulatedAnnealingAlgorithm(AssignmentSeekerSimulatedAnnealing.java:135) [sq1h-3.6.1.jar:?]
	at de.bruker.nmr.an.sq1h.assign.AssignmentSeekerSimulatedAnnealing.seekAssignments(AssignmentSeekerSimulatedAnnealing.java:92) [sq1h-3.6.1.jar:?]
	at de.bruker.nmr.an.sq1h.assign.AssignatorStructure.generateAssignmentSolutionsForPns(AssignatorStructure.java:355) [sq1h-3.6.1.jar:?]
	at de.bruker.nmr.an.sq1h.assign.AssignatorStructure.generateAssignmentSolutionsForPns(AssignatorStructure.java:281) [sq1h-3.6.1.jar:?]
	at de.bruker.nmr.an.sq1h.assign.AssignatorStructure.generateAssignmentSolutionsByIterationThroughPnsList(AssignatorStructure.java:234) [sq1h-3.6.1.jar:?]
	at de.bruker.nmr.an.sq1h.assign.AssignatorStructure.generateAssignments(AssignatorStructure.java:103) [sq1h-3.6.1.jar:?]
	at de.bruker.nmr.an.sq1h.assign.AssignmentSuite.executeState(AssignmentSuite.java:90) [sq1h-3.6.1.jar:?]
	at de.bruker.nmr.an.sq1h.machine.StateBase.execute(StateBase.java:72) [sq1h-3.6.1.jar:?]
	at de.bruker.nmr.an.sq1h.machine.StateMachineBase.execute(StateMachineBase.java:196) [sq1h-3.6.1.jar:?]
	at de.bruker.nmr.an.sq1h.machine.StateMachineBase.start(StateMachineBase.java:88) [sq1h-3.6.1.jar:?]
	at de.bruker.nmr.an.sq1h.Spectrum_Quantification_1H.analysisRoutine(Spectrum_Quantification_1H.java:403) [sq1h-3.6.1.jar:?]
	at de.bruker.nmr.an.sq1h.Spectrum_Quantification_1H.launchAnalysis(Spectrum_Quantification_1H.java:317) [sq1h-3.6.1.jar:?]
	at de.bruker.nmr.an.sq1h.Spectrum_Quantification_1H.commandInterpreter(Spectrum_Quantification_1H.java:169) [sq1h-3.6.1.jar:?]
	at sun.reflect.GeneratedMethodAccessor38.invoke(Unknown Source) ~[?:?]
	at sun.reflect.DelegatingMethodAccessorImpl.invoke(DelegatingMethodAccessorImpl.java:43) ~[?:1.8.0_192]
	at java.lang.reflect.Method.invoke(Method.java:498) ~[?:1.8.0_192]
	at de.bruker.nmr.mfw.base.CmdThreadImpl.executeMethod(CmdThreadImpl.java:652) [top_base-3.6.1.jar:?]
	at de.bruker.nmr.mfw.base.CmdThreadImpl.doJmethod(CmdThreadImpl.java:561) [top_base-3.6.1.jar:?]
	at de.bruker.nmr.mfw.base.CmdThreadImpl.exec(CmdThreadImpl.java:518) [top_base-3.6.1.jar:?]
	at de.bruker.nmr.mfw.base.CmdThreadImpl.run(CmdThreadImpl.java:494) [top_base-3.6.1.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:220)
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:135)
de.bruker.nmr.an.sq1h.assign.AssignmentSeekerSimulatedAnnealing.seekAssignments(AssignmentSeekerSimulatedAnnealing.java:92)
de.bruker.nmr.an.sq1h.assign.AssignatorStructure.generateAssignmentSolutionsForPns(AssignatorStructure.java:355)
de.bruker.nmr.an.sq1h.assign.AssignatorStructure.generateAssignmentSolutionsForPns(AssignatorStructure.java:281)
de.bruker.nmr.an.sq1h.assign.AssignatorStructure.generateAssignmentSolutionsByIterationThroughPnsList(AssignatorStructure.java:234)
de.bruker.nmr.an.sq1h.assign.AssignatorStructure.generateAssignments(AssignatorStructure.java:103)
de.bruker.nmr.an.sq1h.assign.AssignmentSuite.executeState(AssignmentSuite.java:90)
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:403)
de.bruker.nmr.an.sq1h.Spectrum_Quantification_1H.launchAnalysis(Spectrum_Quantification_1H.java:317)
de.bruker.nmr.an.sq1h.Spectrum_Quantification_1H.commandInterpreter(Spectrum_Quantification_1H.java:169)
sun.reflect.GeneratedMethodAccessor38.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:652)
de.bruker.nmr.mfw.base.CmdThreadImpl.doJmethod(CmdThreadImpl.java:561)
de.bruker.nmr.mfw.base.CmdThreadImpl.exec(CmdThreadImpl.java:518)
de.bruker.nmr.mfw.base.CmdThreadImpl.run(CmdThreadImpl.java:494)
Wed May 08 09:18:19.730 CEST 2019: No AssignmentSolution for pns 4.321311197749996E-8
java.util.NoSuchElementException: null
	at java.util.TreeMap.key(TreeMap.java:1327) ~[?:1.8.0_192]
	at java.util.TreeMap.firstKey(TreeMap.java:290) ~[?:1.8.0_192]
	at java.util.TreeSet.first(TreeSet.java:394) ~[?:1.8.0_192]
	at de.bruker.nmr.an.sq1h.assign.AssignmentSeeker.setCountersToBestSolution(AssignmentSeeker.java:220) [sq1h-3.6.1.jar:?]
	at de.bruker.nmr.an.sq1h.assign.AssignmentSeekerClockWork.cleverlyCombineListsIteratively(AssignmentSeekerClockWork.java:340) [sq1h-3.6.1.jar:?]
	at de.bruker.nmr.an.sq1h.assign.AssignmentSeekerClockWork.seekAssignments(AssignmentSeekerClockWork.java:65) [sq1h-3.6.1.jar:?]
	at de.bruker.nmr.an.sq1h.assign.AssignmentSeekerSimulatedAnnealing.simulatedAnnealingAlgorithm(AssignmentSeekerSimulatedAnnealing.java:135) [sq1h-3.6.1.jar:?]
	at de.bruker.nmr.an.sq1h.assign.AssignmentSeekerSimulatedAnnealing.seekAssignments(AssignmentSeekerSimulatedAnnealing.java:92) [sq1h-3.6.1.jar:?]
	at de.bruker.nmr.an.sq1h.assign.AssignatorStructure.generateAssignmentSolutionsForPns(AssignatorStructure.java:355) [sq1h-3.6.1.jar:?]
	at de.bruker.nmr.an.sq1h.assign.AssignatorStructure.generateAssignmentSolutionsForPns(AssignatorStructure.java:281) [sq1h-3.6.1.jar:?]
	at de.bruker.nmr.an.sq1h.assign.AssignatorStructure.generateAssignmentSolutionsByIterationThroughPnsList(AssignatorStructure.java:234) [sq1h-3.6.1.jar:?]
	at de.bruker.nmr.an.sq1h.assign.AssignatorStructure.generateAssignments(AssignatorStructure.java:103) [sq1h-3.6.1.jar:?]
	at de.bruker.nmr.an.sq1h.assign.AssignmentSuite.executeState(AssignmentSuite.java:90) [sq1h-3.6.1.jar:?]
	at de.bruker.nmr.an.sq1h.machine.StateBase.execute(StateBase.java:72) [sq1h-3.6.1.jar:?]
	at de.bruker.nmr.an.sq1h.machine.StateMachineBase.execute(StateMachineBase.java:196) [sq1h-3.6.1.jar:?]
	at de.bruker.nmr.an.sq1h.machine.StateMachineBase.start(StateMachineBase.java:88) [sq1h-3.6.1.jar:?]
	at de.bruker.nmr.an.sq1h.Spectrum_Quantification_1H.analysisRoutine(Spectrum_Quantification_1H.java:403) [sq1h-3.6.1.jar:?]
	at de.bruker.nmr.an.sq1h.Spectrum_Quantification_1H.launchAnalysis(Spectrum_Quantification_1H.java:317) [sq1h-3.6.1.jar:?]
	at de.bruker.nmr.an.sq1h.Spectrum_Quantification_1H.commandInterpreter(Spectrum_Quantification_1H.java:169) [sq1h-3.6.1.jar:?]
	at sun.reflect.GeneratedMethodAccessor38.invoke(Unknown Source) ~[?:?]
	at sun.reflect.DelegatingMethodAccessorImpl.invoke(DelegatingMethodAccessorImpl.java:43) ~[?:1.8.0_192]
	at java.lang.reflect.Method.invoke(Method.java:498) ~[?:1.8.0_192]
	at de.bruker.nmr.mfw.base.CmdThreadImpl.executeMethod(CmdThreadImpl.java:652) [top_base-3.6.1.jar:?]
	at de.bruker.nmr.mfw.base.CmdThreadImpl.doJmethod(CmdThreadImpl.java:561) [top_base-3.6.1.jar:?]
	at de.bruker.nmr.mfw.base.CmdThreadImpl.exec(CmdThreadImpl.java:518) [top_base-3.6.1.jar:?]
	at de.bruker.nmr.mfw.base.CmdThreadImpl.run(CmdThreadImpl.java:494) [top_base-3.6.1.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:220)
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:135)
de.bruker.nmr.an.sq1h.assign.AssignmentSeekerSimulatedAnnealing.seekAssignments(AssignmentSeekerSimulatedAnnealing.java:92)
de.bruker.nmr.an.sq1h.assign.AssignatorStructure.generateAssignmentSolutionsForPns(AssignatorStructure.java:355)
de.bruker.nmr.an.sq1h.assign.AssignatorStructure.generateAssignmentSolutionsForPns(AssignatorStructure.java:281)
de.bruker.nmr.an.sq1h.assign.AssignatorStructure.generateAssignmentSolutionsByIterationThroughPnsList(AssignatorStructure.java:234)
de.bruker.nmr.an.sq1h.assign.AssignatorStructure.generateAssignments(AssignatorStructure.java:103)
de.bruker.nmr.an.sq1h.assign.AssignmentSuite.executeState(AssignmentSuite.java:90)
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:403)
de.bruker.nmr.an.sq1h.Spectrum_Quantification_1H.launchAnalysis(Spectrum_Quantification_1H.java:317)
de.bruker.nmr.an.sq1h.Spectrum_Quantification_1H.commandInterpreter(Spectrum_Quantification_1H.java:169)
sun.reflect.GeneratedMethodAccessor38.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:652)
de.bruker.nmr.mfw.base.CmdThreadImpl.doJmethod(CmdThreadImpl.java:561)
de.bruker.nmr.mfw.base.CmdThreadImpl.exec(CmdThreadImpl.java:518)
de.bruker.nmr.mfw.base.CmdThreadImpl.run(CmdThreadImpl.java:494)
Wed May 08 09:18:24.269 CEST 2019: Number of ASL: 221
Wed May 08 09:18:24.285 CEST 2019: Elapsed time for evaluation (ASSIGN Suite): 17.40 s.
Wed May 08 09:18:27.455 CEST 2019: Elapsed time for evaluation (IN Suite): 3.16 s.
Wed May 08 09:18:27.486 CEST 2019: CMC-assist project state: AutoConsistent
Wed May 08 09:18:27.502 CEST 2019: Impurity 13C satellite filter active!
Wed May 08 09:18:28.064 CEST 2019: Elapsed time for evaluation (FIN Suite): 0.59 s.
Wed May 08 09:18:28.080 CEST 2019: Elapsed time for evaluation (EXIT Suite): 0.00 s.
Wed May 08 09:18:28.080 CEST 2019: CMC-q finished in 24.56 s.
