Detect peak maximum on a spectrum from the raw data

mejohn

New Member
Joined
Jun 23, 2018
Messages
31
Office Version
  1. 365
Platform
  1. Windows
Hello everyone!
I’m trying to detect a peak maximum from the raw data of a spectrum, but only if the peak rises and falls by a minimum amount.

The formula I currently have will detect this, but only on sharp peaks which rise and fall by the minimum amount between adjacent row values.
So, if B10-B9>=positive minimum value AND B11-B10<=negative minimum value, then the peak is detected.
But if the peak is shallow, then the difference between adjacent row values is smaller than the minimum, and the peak will not be detected.

Here’s the main formula on Column E
=IFERROR(IF(((B10-B9)/($A9-$A10))>0,IF(AND((B9-B8)/($A8-$A9)>0,(B10-B8>=0.0006),(B11-B10<=-0.0006)),"True",""),""),"")

Columns C and D are not used in the formula, they only inform if the difference between adjacent row values are positive (peak rise) or negative (peak fall). Column D shows this in 1's (rise) and 0's (fall).

I’d like to account for all the consecutive peak rises (positive values on Column C) after a peak fall (negative values on Column C), and determine if the difference between the start of the peak rise and it’s fall is >=0.0006
At the same time, account for all consecutive peak falls (negative values) after a peak rise, and determine if the difference between the start of the peak fall and the start of the next peak rise is <=-0.0006
If both of these conditions are met, then report "True", as a peak was detected.

I hope this makes sense. Thank you all in advance for your time!

1661962137610.png
 

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Excel Facts

What is the fastest way to copy a formula?
If A2:A50000 contain data. Enter a formula in B2. Select B2. Double-click the Fill Handle and Excel will shoot the formula down to B50000.
There is way too much manual typing to set that up to test. Please consider providing the sample data and expected results** in a form that we can easily copy to test with.

MrExcel has a tool called “XL2BB” that lets you post samples of your data that will allow us to copy/paste it to our Excel spreadsheets, so we can work with the same copy of data that you are. Instructions on using this tool can be found here: XL2BB Add-in

Note that there is also a "Test Here” forum on this board. This is a place where you can test using this tool (or any other posting techniques that you want to test) before trying to use those tools in your actual posts.

** I assume that the result shown in column E of your image is not correct, or at least is not the only correct result. When providing the sample data, don't put that formula in column E if it is not providing the result(s) that you want. Instead, manually enter the correct result(s) in column E and provide a written description of how you determine the result(s) manually.
 
Upvote 0
Hi Peter, sorry it took this long to reply, but I was out for a few days.

Column E uses the following formula to detect the presence of a peak.
=IFERROR(IF(((B5-B4)/($A4-$A5))>0,IF(AND((B4-B3)/($A3-$A4)>0,(B5-B3>=0.0006),(B6-B5<=-0.0006)),"True",""),""),"")

In order for a peak to be valid, absorbance will have to rise and fall by at least absolute(0.0006).

The current formula only takes into account absorbance values that are one or two wavelengths apart, when in fact the peak could have been rising for many wavelengths and the same with falling.
I'd like a formula to check the totality of the peak rise and peak fall, to determine if that total rise and fall is => absolute value of 0.0006.

The easiest way to see the data is to plot wavelength as x-axis and absorbance as y-axis.

I hope this helps.

Please see the minisheet data below.

Thank you!

book1.xlsx
ABCDE
1wavelengthabsorbancePeak Detected
2
35000.002144
44990.002131-0.000010
54980.001947-0.000180 
64970.0019830.000041 
74960.0021710.000191 
84950.0022270.000061 
94940.002186-0.000040 
104930.002113-0.000070 
114920.002027-0.000090 
124910.0021010.000071 
134900.0022230.000121 
144890.002209-0.000010 
154880.002131-0.000080 
164870.0022170.000091 
174860.002202-0.000010 
184850.0022230.000021 
194840.0023080.000091 
204830.0023610.000051 
214820.0023-0.000060 
224810.0022970.000000 
234800.0023720.000081 
244790.002322-0.000050 
254780.0023320.000011 
264770.0023930.000061 
274760.002356-0.000040 
284750.0023570.000001 
294740.0026250.000271 
304730.002555-0.000070 
314720.002438-0.000120 
324710.0024860.000051 
334700.002475-0.000010 
344690.0024730.000000 
354680.0026490.000181 
364670.0027590.000111 
374660.002703-0.000060 
384650.002652-0.000050 
394640.0026710.000021 
404630.0026820.000011 
414620.0026780.000000 
424610.002611-0.000070 
434600.0026080.000000 
444590.0029640.000361 
454580.0031590.000201 
464570.0031820.000021 
474560.0031820.000000 
484550.003260.000081 
494540.003370.000111 
504530.0033770.000011 
514520.00321-0.000170 
524510.0032120.000001 
534500.0033230.000111 
544490.0033220.000000 
554480.003285-0.000040 
564470.003246-0.000040 
574460.0032970.000051 
584450.0034090.000111 
594440.0034310.000021 
604430.0034660.000031 
614420.003437-0.000030 
624410.0034980.000061 
634400.0035290.000031 
644390.003456-0.000070 
654380.00343-0.000030 
664370.0034310.000001 
674360.003347-0.000080 
684350.00329-0.000060 
694340.0033560.000071 
704330.003273-0.000080 
714320.0033320.000061 
724310.003243-0.000090 
734300.003226-0.000020 
744290.0032870.000061 
754280.003253-0.000030 
764270.003239-0.000010 
774260.003440.000201 
784250.00350.000061 
794240.0035330.000031 
804230.003560.000031 
814220.0036410.000081 
824210.0037660.000131 
834200.0039390.000171 
844190.0040790.000141 
854180.0043170.000241 
864170.0045190.000201 
874160.0048250.000311 
884150.0050630.000241 
894140.0055350.000471 
904130.0060760.000541 
914120.0067910.000721 
924110.0074790.000691 
934100.0084060.000931 
944090.009610.001201 
954080.0109320.001321 
964070.0125870.001661 
974060.0145210.001931 
984050.0167740.002251 
994040.0195880.002811 
1004030.0228610.003271 
1014020.0267540.003891 
1024010.0310520.004301 
1034000.0359270.004881 
1043990.0415230.005601 
1053980.0476110.006091 
1063970.0543520.006741 
1073960.0616860.007331 
1083950.0693530.007671 
1093940.0776980.008351 
1103930.0861380.008441 
1113920.0948620.008721 
1123910.1035270.008661 
1133900.112170.008641 
1143890.1205470.008381 
1153880.1288030.008261 
1163870.1363660.007561 
1173860.1432830.006921 
1183850.1495950.006311 
1193840.1547570.005161 
1203830.1592950.004541 
1213820.1627070.003411 
1223810.1651440.002441 
1233800.1665320.001391 
1243790.1669240.000391True
1253780.166128-0.000800 
1263770.16451-0.001620 
1273760.161967-0.002540 
1283750.158409-0.003560 
1293740.154346-0.004060 
1303730.149642-0.004700 
1313720.144418-0.005220 
1323710.138783-0.005640 
1333700.132928-0.005860 
1343690.126963-0.005970 
1353680.121051-0.005910 
1363670.115216-0.005840 
1373660.110305-0.004910 
1383650.106084-0.004220 
1393640.102589-0.003500 
1403630.100788-0.001800 
1413620.100611-0.000180 
1423610.1022770.001671 
1433600.1063470.004071 
1443590.1130240.006681 
1453580.1227210.009701 
1463570.1357930.013071 
1473560.1523770.016581 
1483550.1729630.020591 
1493540.197690.024731 
1503530.2271070.029421 
1513520.2609180.033811 
1523510.3002060.039291 
1533500.3452370.045031 
1543490.396670.051431 
1553480.4556890.059021 
1563470.523840.068151 
1573460.6026810.078841 
1583450.6961320.093451 
1593440.8085080.112381 
Raw Data Combined
Cell Formulas
RangeFormula
C4:C159C4=(B4-B3)/($A3-$A4)
D4:D159D4=IF(C4>0,1,0)
E5:E159E5=IFERROR(IF(((B5-B4)/($A4-$A5))>0,IF(AND((B4-B3)/($A3-$A4)>0,(B5-B3>=0.0006),(B6-B5<=-0.0006)),"True",""),""),"")
Cells with Conditional Formatting
CellConditionCell FormatStop If True
E:ECell Valuecontains "True"textNO
 
Upvote 0
Thanks for the XL2BB sample data. (y)

Unfortunately, I should also have asked to you to manually insert the expected results. Anyway, this is my best guess, though particularly unsure how to handle things near the start and end of the data. If this is not it please remove your existing formulas from column E and manually add the expected results, repost that and explain why yours are the expected results.
I have hidden some of the middle rows as there were no True values from my formula there and it keeps the mini-sheet smaller for easier viewing in the forum.

mejohn.xlsm
ABCDE
1wavelengthabsorbance
2
35000.002144
44990.002131-0.0000130 
54980.001947-0.0001840True
64970.0019830.0000361 
74960.0021710.0001881 
84950.0022270.0000561 
94940.002186-0.0000410 
764270.003239-0.0000140 
774260.003440.0002011 
784250.00350.0000601 
794240.0035330.0000331 
804230.003560.0000271 
814220.0036410.0000811 
824210.0037660.0001251 
834200.0039390.0001731 
844190.0040790.0001401 
854180.0043170.0002381 
864170.0045190.0002021 
874160.0048250.0003061 
884150.0050630.0002381 
894140.0055350.0004721 
904130.0060760.0005411 
914120.0067910.0007151 
924110.0074790.0006881 
934100.0084060.0009271 
944090.009610.0012041 
954080.0109320.0013221 
964070.0125870.0016551 
974060.0145210.0019341 
984050.0167740.0022531 
994040.0195880.0028141 
1004030.0228610.0032731 
1014020.0267540.0038931 
1024010.0310520.0042981 
1034000.0359270.0048751 
1043990.0415230.0055961 
1053980.0476110.0060881 
1063970.0543520.0067411 
1073960.0616860.0073341 
1083950.0693530.0076671 
1093940.0776980.0083451 
1103930.0861380.0084401 
1113920.0948620.0087241 
1123910.1035270.0086651 
1133900.112170.0086431 
1143890.1205470.0083771 
1153880.1288030.0082561 
1163870.1363660.0075631 
1173860.1432830.0069171 
1183850.1495950.0063121 
1193840.1547570.0051621 
1203830.1592950.0045381 
1213820.1627070.0034121 
1223810.1651440.0024371 
1233800.1665320.0013881 
1243790.1669240.0003921True
1253780.166128-0.0007960 
1263770.16451-0.0016180 
1273760.161967-0.0025430 
1283750.158409-0.0035580 
1293740.154346-0.0040630 
1303730.149642-0.0047040 
1313720.144418-0.0052240 
1323710.138783-0.0056350 
1333700.132928-0.0058550 
1343690.126963-0.0059650 
1353680.121051-0.0059120 
1363670.115216-0.0058350 
1373660.110305-0.0049110 
1383650.106084-0.0042210 
1393640.102589-0.0034950 
1403630.100788-0.0018010 
1413620.100611-0.0001770True
1423610.1022770.0016661 
1433600.1063470.0040701 
1443590.1130240.0066771 
1453580.1227210.0096971 
1463570.1357930.0130721 
1473560.1523770.0165841 
1483550.1729630.0205861 
1493540.197690.0247271 
1503530.2271070.0294171 
1513520.2609180.0338111 
1523510.3002060.0392881 
1533500.3452370.0450311 
1543490.396670.0514331 
1553480.4556890.0590191 
1563470.523840.0681511 
1573460.6026810.0788411 
1583450.6961320.0934511 
1593440.8085080.1123761True
Sheet1
Cell Formulas
RangeFormula
C4:C9,C76:C159C4=(B4-B3)/($A3-$A4)
D4:D9,D76:D159D4=IF(C4>0,1,0)
E4:E9,E76:E159E4=IF(D4=D5,"",IF(ABS(XLOOKUP(D5,D$1:D3,B$1:B3,0,0,-1)-B4)>=0.0006,"True",""))
 
Upvote 0
Hi Peter,

Thank you for the new formula. It's very close to what I need.

I think the discrepancy is that your formula accounts for peak maximum and peak minimum. We're only looking for peak maximum.

Column D resolves to 0 or 1 based on whether Column C is negative or positive.
Column C will subtract current absorbance value - absorbance value of previous row.
If the value in Column C is negative, then absorbance is going down and the peak is falling.
If the value in Column C is positive, then absorbance is going up and the peak is rising.

You have "True" under peak detection for wavelength 498, 379, 362 and 343.

The only true peak maximum in the data is at wavelength 379, with an absorbance value of 0.166924.
That peak rose from wavelength 426 until 379 (consecutive 1's in Column D) and the total absorbance difference during the rise (B123-B76) is 0.163484, which is >=0.0006.
After peak maximum at 379, the peak falls from wavelength 378-362 and the total absorbance difference during the fall (B140-B124) is -0.06552, which is <=-0.0006.

Wavelength 498 and 362 can be considered peak minimums, but we're only need maximums.

Towards the end of the data wavelengths 361-343, the peak rises (1's in Column D), but never falls (no zeros after the rise) so we can't consider it a peak maximum.

I hope this better explains what I'm looking for.

Thank you so much for your time!
 
Upvote 0
your formula accounts for peak maximum and peak minimum. We're only looking for peak maximum.
Hmm, I guess that I misinterpreted this then.
I’d like to account for all the consecutive peak rises ....
At the same time, account for all consecutive peak falls ....


The only true peak maximum in the data is at wavelength 379, with an absorbance value of 0.166924.
Why not wavelength 344 as well?

Is this closer? (Again, some rows hidden)

mejohn.xlsm
ABCD
1wavelengthabsorbancePeak Detected
2
35000.002144
44990.0021310 
54980.0019470 
64970.0019831 
74960.0021712 
84950.0022273 
94940.0021860 
734300.0032260 
744290.0032871 
754280.0032530 
764270.0032390 
774260.003441 
784250.00352 
794240.0035333 
804230.003564 
814220.0036415 
824210.0037666 
834200.0039397 
844190.0040798 
854180.0043179 
864170.00451910 
874160.00482511 
884150.00506312 
894140.00553513 
904130.00607614 
914120.00679115 
924110.00747916 
934100.00840617 
944090.0096118 
954080.01093219 
964070.01258720 
974060.01452121 
984050.01677422 
994040.01958823 
1004030.02286124 
1014020.02675425 
1024010.03105226 
1034000.03592727 
1043990.04152328 
1053980.04761129 
1063970.05435230 
1073960.06168631 
1083950.06935332 
1093940.07769833 
1103930.08613834 
1113920.09486235 
1123910.10352736 
1133900.1121737 
1143890.12054738 
1153880.12880339 
1163870.13636640 
1173860.14328341 
1183850.14959542 
1193840.15475743 
1203830.15929544 
1213820.16270745 
1223810.16514446 
1233800.16653247 
1243790.16692448True
1253780.1661280 
1263770.164510 
1403630.1007880 
1413620.1006110 
1423610.1022771 
1433600.1063472 
1443590.1130243 
1453580.1227214 
1463570.1357935 
1473560.1523776 
1483550.1729637 
1493540.197698 
1503530.2271079 
1513520.26091810 
1523510.30020611 
1533500.34523712 
1543490.3966713 
1553480.45568914 
1563470.5238415 
1573460.60268116 
1583450.69613217 
1593440.80850818True
Sheet3
Cell Formulas
RangeFormula
C4:C9,C73:C126,C140:C159C4=(C3+1)*(B4>B3)
D4:D9,D73:D126,D140:D159D4=IF(OR(C4=0,C5>0),"",IF(B4-XLOOKUP(1,C$1:C3,B$1:B3,0,0,-1)>=0.0006,"True",""))
 
Upvote 0
Why not wavelength 344 as well?
On re-reading, I think that I should be looking down as well as up?

Another try to consider.

mejohn.xlsm
ABCD
1wavelengthabsorbancePeak Detected
2
35000.002144
44990.0021310 
54980.0019470 
64970.0019831 
74960.0021712 
84950.0022273 
94940.0021860 
734300.0032260 
744290.0032871 
754280.0032530 
764270.0032390 
774260.003441 
784250.00352 
794240.0035333 
804230.003564 
814220.0036415 
824210.0037666 
834200.0039397 
844190.0040798 
854180.0043179 
864170.00451910 
874160.00482511 
884150.00506312 
894140.00553513 
904130.00607614 
914120.00679115 
924110.00747916 
934100.00840617 
944090.0096118 
954080.01093219 
964070.01258720 
974060.01452121 
984050.01677422 
994040.01958823 
1004030.02286124 
1014020.02675425 
1024010.03105226 
1034000.03592727 
1043990.04152328 
1053980.04761129 
1063970.05435230 
1073960.06168631 
1083950.06935332 
1093940.07769833 
1103930.08613834 
1113920.09486235 
1123910.10352736 
1133900.1121737 
1143890.12054738 
1153880.12880339 
1163870.13636640 
1173860.14328341 
1183850.14959542 
1193840.15475743 
1203830.15929544 
1213820.16270745 
1223810.16514446 
1233800.16653247 
1243790.16692448True
1253780.1661280 
1263770.164510 
1403630.1007880 
1413620.1006110 
1423610.1022771 
1433600.1063472 
1443590.1130243 
1453580.1227214 
1463570.1357935 
1473560.1523776 
1483550.1729637 
1493540.197698 
1503530.2271079 
1513520.26091810 
1523510.30020611 
1533500.34523712 
1543490.3966713 
1553480.45568914 
1563470.5238415 
1573460.60268116 
1583450.69613217 
1593440.80850818 
Sheet4
Cell Formulas
RangeFormula
C4:C9,C73:C126,C140:C159C4=(C3+1)*(B4>B3)
D4:D9,D73:D126,D140:D159D4=IF(OR(C4=0,C5>0),"",IF(MIN(B4-XLOOKUP(1,C$1:C3,B$1:B3,0,0,-1),B4-XLOOKUP(1,C5:C$160,B4:B$159,B4))>=0.0006,"True",""))
 
Upvote 0
Hi Peter,

This data represents a UV-Vis scan that starts at high wavelength number say 500, down to lower wavelength 344.
As the scan progresses, if there's a peak maximum, absorbance will increase until peak maximum, then absorbance will decrease.
This increase and decrease of absorbance can be over multiple consecutive wavelengths.
Before and after peak maximums, there can be noise (absorbance increases and decreases, but not sufficient to overcome the instrument's sensitivity of abs(0.0006) for both the rise and the fall of the peak)
Therefore, a peak maximum has to be defined by not only and increase in absorbance, but also followed by a decrease in absorbance that is greater than the instrument sensitivity.
Wavelength 344 is not a peak maximum since it is not followed by decreasing absorbance.
The scan ended at 344. If the scan would have continued to say 300nm, there may have been a peak maximum somewhere between 344-300nm, but we don't know for sure. There are multiple reasons to limit the range of the scan.

The formula is almost perfect.

I did find an issue when trying it out on another scan, where the peak rises until the next to last wavelength and then drops in the last wavelength by <=-0.0006 (new data B99-B98), but the formula does not detect the peak maximum.
Maybe because it's the end of the data.

Please see data below.

Thank so much!

book2.xlsx
ABCD
1Wavelength (nm)APeak Detected
25000.000056
34990.0000711 
4498-0.0000630 
5497-0.0000750 
6496-0.0001820 
7495-0.0001571 
8494-0.0001372 
9493-0.000093 
10492-0.0000644 
11491-0.0000455 
12490-0.0000436 
13489-0.000050 
14488-0.0000021 
15487-0.0001060 
16486-0.000041 
174850.0000652 
18484-0.0000180 
194830.0000841 
20482-0.0000170 
21481-0.0000151 
2248002 
23479-0.0000450 
244780.0000511 
254770.000040 
264760.0000521 
274750.0001542 
284740.000243 
294730.0003934 
304720.000575 
314710.0009096 
324700.0014727 
334690.0022178 
344680.003569 
354670.0059910 
364660.01075411 
374650.01766512 
384640.02418213 
394630.02664514True
404620.0257080 
414610.0248940 
424600.0249551 
434590.0256872 
444580.0282083 
454570.0318994 
464560.034345 
474550.0346126True
484540.0334980 
494530.0313120 
504520.0288940 
514510.0274350 
524500.0269360 
534490.0265210 
544480.0254380 
554470.023610 
564460.0214530 
574450.0194940 
584440.0180060 
594430.016680 
604420.0149910 
614410.0131990 
624400.0113880 
634390.00990 
644380.0085930 
654370.0072280 
664360.0059090 
674350.0044280 
684340.0030030 
694330.0018090 
704320.0006370 
71431-0.0005050 
72430-0.0016070 
73429-0.0026580 
74428-0.0034750 
75427-0.0040880 
76426-0.0044660 
77425-0.0042581 
78424-0.0032622 
79423-0.000983 
804220.0035084 
814210.0119295 
824200.0263536 
834190.0494817 
844180.0847638 
854170.1353649 
864160.20323310 
874150.28807711 
884140.38454312 
894130.48809213 
904120.60167214 
914110.72905515 
924100.86149516 
934090.97718117 
944081.05993718 
954071.11896319 
964061.16586120 
974051.20055921 
984041.21490922peak maximum
994031.2135580 
Raw Data Combined
Cell Formulas
RangeFormula
D3:D97D3=IF(OR(C3=0,C4>0),"",IF(MIN(B3-XLOOKUP(1,C$2:C2,B$2:B2,0,0,-1),B3-XLOOKUP(1,C4:C$99,B3:B$98,B3))>=0.0006,"True",""))
C3:C99C3=(C2+1)*(B3>B2)
D99D99=IF(OR(C99=0,C100>0),"",IF(MIN(B99-XLOOKUP(1,C$2:C98,B$2:B98,0,0,-1),B99-XLOOKUP(1,C$99:C100,B$98:B99,B99))>=0.0006,"True",""))
Cells with Conditional Formatting
CellConditionCell FormatStop If True
D1Cell Valuecontains "TRUE"textNO
D1Cell Value="TEXT"textNO
D2:D1048576,G3:G1048576,J3:J1048576Cell Valuecontains "True"textNO
 
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Sorry, there are three peak maximums in this data.
Wavelengths 463, 455, 404.
Thank you!
 
Upvote 0
Try

mejohn.xlsm
ABCD
1Wavelength (nm)APeak Detected
25000.000056
34990.0000711 
4498-0.0000630 
5497-0.0000750 
6496-0.0001820 
7495-0.0001571 
23479-0.0000450 
244780.0000511 
254770.000040 
264760.0000521 
274750.0001542 
284740.000243 
294730.0003934 
304720.000575 
314710.0009096 
324700.0014727 
334690.0022178 
344680.003569 
354670.0059910 
364660.01075411 
374650.01766512 
384640.02418213 
394630.02664514True
404620.0257080 
414610.0248940 
424600.0249551 
434590.0256872 
444580.0282083 
454570.0318994 
464560.034345 
474550.0346126True
484540.0334980 
494530.0313120 
76426-0.0044660 
77425-0.0042581 
78424-0.0032622 
79423-0.000983 
804220.0035084 
814210.0119295 
824200.0263536 
834190.0494817 
844180.0847638 
854170.1353649 
864160.20323310 
874150.28807711 
884140.38454312 
894130.48809213 
904120.60167214 
914110.72905515 
924100.86149516 
934090.97718117 
944081.05993718 
954071.11896319 
964061.16586120 
974051.20055921 
984041.21490922True
994031.2135580 
Sheet2
Cell Formulas
RangeFormula
C3:C7,C23:C49,C76:C99C3=(C2+1)*(B3>B2)
D3:D7,D23:D49,D76:D99D3=IF(OR(C3=0,C4>0),"",IF(MIN(B3-XLOOKUP(1,C$2:C2,B$2:B2,0,0,-1),B3-XLOOKUP(1,C4:C$100,B3:B$99,B$99))>=0.0006,"True",""))
 
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