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HOW TO PROCESS NMR SPECTRUM (SIMPLE) 1) AFTER THE ACQUISITION THE SPECTRUM TAB SHOULD HAVE YOUR FID (FREE INDUCTION DECAY) SPECTRUM. 2) TO FOURIER TRANSFORM THIS SIGNAL ENTER “FT” FOR 1H OR “EF” FOR C13, INTO THE COMMAND BAR AT THE BOTTOM OF THE SCREEN. 3) THE SPECTRUM SHOULD LOOK SOMETHING LIKE THIS: IT IS OUT OF PHASE, TO CORRECT THE PHASE ENTER “APK” INTO THE COMMAND BAR. 4) THE SPECTRUM SHOULD NOW LOOK LIKE A ‘NORMAL’ NMR SIGNAL WITH VERTICAL PEAKS

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.