how to process nmr spectrum - swarthmore college
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HOWTOPROCESSNMRSPECTRUM(SIMPLE)
1) AFTERTHEACQUISITIONTHESPECTRUMTABSHOULDHAVEYOURFID(FREEINDUCTIONDECAY)SPECTRUM.
2) TOFOURIERTRANSFORMTHISSIGNALENTER“FT”FOR1HOR“EF”FOR
C13,INTOTHECOMMANDBARATTHEBOTTOMOFTHESCREEN.3) THESPECTRUMSHOULDLOOKSOMETHINGLIKETHIS:ITISOUTOF
PHASE,TOCORRECTTHEPHASEENTER“APK”INTOTHECOMMANDBAR.
4) THESPECTRUMSHOULDNOWLOOKLIKEA‘NORMAL’NMRSIGNALWITH
VERTICALPEAKS
5) TOCALIBRATETHEAXIS,BYPUTTINGTMSOROTHERREFERENCECOMPOUNDATZEROPPM,CLICKTHE“CALIBRATEAXIS”BUTTONONTHETOPTOOLBAR.
6) LEFTCLICKONTHECENTEROFTHEREFERENCEPEAKANDAWINDOW
WILLPOPUP.ENTER“0”ASTHEVALUEFORSPECTRUMCALIBRATIONFREQUENCY.CLICK“OK”.
FORPEAKPICKINGGOTONEXTPAGE
PICKPEAKS
1) CLICKTHE“PICKPEAKS”BUTTONATTHETOPTOOLBAR.
2) FROMTHETOPBUTTONBAROFTHESPECTRUMWINDOWCLICKONTHE“DEFINENEWPEAKPICKINGRANGE”BUTTONIFNOTALREADYACTIVE.
3) LEFTCLICK-HOLDONTHEMOUSEANDDRAGTHE‘GREENBOX’OVERTHEPEAKSTHATYOUWOULDLIKETOSELECT.MAKESURETHEBOXCOVERSTHETOPOFTHEPEAKSOTHERWISEITWILLNOTSELECTTHEM.(hint-SCROLLINGUP/DOWNONTHEROLLEROFTHEMOUSECANINCREASEANDDECREASETHEINTENSITYOFTHEPEAKSANDBRINGTHEMINTOFRAME)
4) ONCETHEREGIONISDEFINEDCLICKON“DEFINEPEAKREGION”TODEACTIVATETHEFUNCTION.
5) LEFTCLICK-HOLDANDDRAGTOZOOMINONINDIVIDUALPEAK(S).
6) IFTHEREAREERRANTPEAKSCHOSENTHEYCANBEDELETEDMANUALLY.
7) CLICKTHE“MANUALPICKING”BUTTONANDRIGHTCLICKONPEAK.SELECT“DELETEPEAKSUNDERCURSOR”.
8) SELECTDELETEALLPEAKSTOSTARTOVERIFDESIRED.
FORINTERGRATIONSEENEXTPAGE
INTEGRATION
1) CLICKONTHE“INTEGRATION”BUTTONFROMTHETOPTOOLBAR.2) CLICKONTHE“DEFINENEWREGION…”BUTTONFROMTHETOPBUTTON
BARONTHESPECTRUMWINDOWIFNOTALREADYACTIVE.
3) LEFTCLICK-HOLDANDDRAGOVEREACHINDIVIDUALPEAK(S).ASINGLE
REDVERTICALLINEWILLSHOWUPONTHEINITIALCLICKANDENDONTHEOTHERENDOFTHEREGION.
4) CLICKTHE“DEFINEREGIONS”BUTTONAGAINTODEACTIVATETHE
FUNCTIONONCEFINISHED.USETHELEFTCLICKANDDRAGOVEREACHPEAKTOZOOMIN.
5) SELECTREGIONBYUSINGTHE“SELECT/DESELECTREGION”BUTTONTOPICKANINDIVIDUALPEAKORPEAKSTOADJUSTBIASANDSLOPE.ONCESELECTEDTHEINTEGRATIONNUMBERBELOWWILLHIGHLIGHTINGREEN.PEAKSCANBEADJUSTEDINDIVIDUALLYORASAGROUP.
6) LEFTCLICKANDHOLDOVERTHEBIASORSLOPEBUTTONANDSLIDETHEMOUSEUPORDOWNTOADJUST.THEGOALISTOHAVETHEENDSOFTHEINTEGRALTOBEFLATANDPARALLELATTHEENDS.
7) TOCALIBRATETHEINTEGRATION,SETTINGAKNOWNVALUEOFA
CERTAINPEAK,RIGHTCLICKONTHEPEAKOFINTEREST.APOPUPWILLDISPLAYANDCLICKON“CALIBRATECURRENTINTEGRAL”.ENTERTHEVALUEWANTEDFORTHATPEAK.ALLOTHERPEAKSWILLADJUSTTOTHATVALUE.
SEENEXTPAGEFOROTHERFUNCTIONS
• TODELETEALLINTERGRALSANDSTARTOVERSELECT“DELETEALLINTEGRALS…”BUTTON.
• TOMOVETHEINTEGRATIONLINESONTHESPECTRUMUSETHEARROWBUTTONS.UPANDDOWNARROWMOVETHEINTEGRATIONLINEASETDISTANCE.ALEFTCLICK-HOLDON“UP/DOWNARROW”ANDSLIDEMOUSEMOVETHEMADESIREDDISTANCE.
• TOMAKETHEINTEGRATIONLINESSMALLER/LARGERUSETHEINDICATEDBUTTONS.THE“*2AND/2”EITHERDIVIDEORMULTIPLYBY2.THE“UP/DOWN”ARROWNEEDSALEFTCLICK-HOLDANDTODRAGMOUSEUPANDDOWNTOMAKEITTHEDESIREDSIZE.
• TOZOOMIN,LEFTCLICK-HOLDANDDRAGACROSSTHEDESIREDAREA.
• TORETURNTOTHEPREVIOUSWINDOWSIZE,PRIORTOZOOMING,CLICKTHEBUTTONFORTHELASTWINDOW.