HOW TO PROCESS NMR SPECTRUM - Swarthmore College

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.

HOW TO PROCESS NMR SPECTRUM - Swarthmore College

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