This paper introduces an alternative, easy-to-implement spectrum comparison concept. The evaluation procedure is illustrated by artificial and attenuated total reflection Fourier transform infrared (ATR FT-IR) spectra, which it can also be extended to other spectrometries (e.g., ultraviolet–visible or UV–Vis and Raman). The evaluation for the comparison of two spectra is divided into four phases: (i) spectrum pre-treatment (e.g., smoothing and background correction), (ii) standard normal variate (SNV) transformation, (iii) regression analysis of SNV spectra, and (iv) calculation of the quantification index (FG). The FG is derived from the formula of R2. It characterizes and quantifies the identity and/or similarity of the compared spectra.
StuartB.H.. “Infrared Spectroscopy: Fundamentals and Applications”. In: AndoD.J., editor. Analytical Techniques in the Sciences. Chichester, UK: John Wiley and Sons, 2004. Pp. 46–47.
2.
Ramírez-HernándezA.Aguilar-FloresC.Aparicio-SaguilánA.. “Fingerprint Analysis of FTIR Spectra of Polymers Containing Vinyl Acetate”. Dyna. 2019. 86(209): 198-205. 10.15446/dyna.v86n209.77513
3.
RenR.HanK.ZhaoP.ShiJ.ZhaoL., et al.Identification of Asphalt Fingerprints Based on ATR-FTIR Spectroscopy and Principal Component-Linear Discriminant Analysis”. Constr. Build. Mater. 2019. 198(8): 662-668. 10.1016/j.conbuildmat.2018.12.009
4.
LiZ.LiB.ZhaoZ.MaW.LiW., et al.Rapid Identification and Quantitative Analysis of Polycarboxylate Superplasticizers Using ATR-FTIR Spectroscopy Combined with Chemometric Methods”. Math. Probl. Eng. 2021. 2021: 1-13. 10.1155/2021/6613382
5.
DirwonoW.ParkJ.S.Augustin-CamachoM.R.KimJ.ParkH.-M., et al. “Application of Micro-Attenuated Total Reflectance FTIR Spectroscopy in the Forensic Study of Questioned Documents Involving Red Seal Inks”. For. Sci. Int. 2010. 199(1–3): 6-8. 10.1016/j.forsciint.2010.02.009
6.
CustersD.CauwenberghT.BothyJ.L.CourselleP., J, et al. “ATR-FTIR Spectroscopy and Chemometrics: An Interesting Tool to Discriminate and Characterize Counterfeit Medicines”. J. Pharm. Biomed. Anal. 2015. 112: 181-189. 10.1016/j.jpba.2014.11.007
7.
HassounA.MågeI.SchmidtW.F.TemizH.T.LiL., et al. “Fraud in Animal Origin Food Products: Advances in Emerging Spectroscopic Detection Methods Over the Past Five Years”. Foods. 2020. 9(8): 1069. 10.3390/foods9081069
8.
NaumannD.HelmD.LabischinskiH.GiesbrechtP.. “The Characterization of Microorganisms by Fourier-Transform Infrared Spectroscopy”. In: NelsonWH, editor. Modern Techniques for Rapid Microbiological Analysis. Weinheim, Germany: Wiley-VCH, 1991. Pp. 43–96.
WenningM.SchererS.NaumannD.. “Infrared Spectroscopy in the Identification of Microorganisms”. In: DiemM.G.P.ChalmersJ.M., editors. Handbook of Vibrational Spectroscopy for Medical Diagnosis. Chichester, UK: John Wiley and Sons, 2008. Pp. 71–96. 10.1002/0470027320.s8926
11.
SalmanA.LapidotI.PomerantzA.TsrorL., E, et al.Identification of Fungal Phytopathogens Using Fourier Transform Infrared-Attenuated Total Reflection Spectroscopy and Advanced Statistical Methods”. J. Biomed. Opt. 2012. 17(1): 017002. 10.1117/1.JBO.17.1.017002
12.
MecozziM.PietrolettiM.MonakhovaY.B.. “FTIR Spectroscopy Supported by Statistical Techniques for the Structural Characterization of Plastic Debris in the Marine Environment: Application to Monitoring Studies”. Mar. Pollut. Bull. 2016. 106(1‐2): 155-161. 10.1016/j.marpolbul.2016.03.012
13.
LavineB.AlmirallJ.MuehlethalerC.NeumanndC.WorkmanJ.Jr. “Criteria for Comparing Infrared Spectra: A Review of the Forensic and Analytical Chemistry Literature”. Forensic Chem. 2020. 18: 100224. 10.1016/j.forc.2020.100224
14.
SmithB.C.. “How to Properly Compare Spectra and Determining Alkane Chain Length from Infrared Spectra”. Spectroscopy. 2015. 30(9): 40–46.
15.
CurkM.C.PeladanF.HubertJ.C.. “Fourier Transform Infrared (FT-IR) Spectroscopy for Identifying Lactobacillus Species”. FEMS Microbiol. Lett. 1994. 123(3): 241-248.
16.
MilmanB.L.. “Identification of Chemical Compounds”. Trends Anal. Chem. 2005. 24(6): 493-508. 10.1016/j.trac.2005.03.013
17.
LiJ.HibbertD.B.FullerS.VaughnG. “A Comparative Study of Point-to-Point Algorithms for Matching Spectra”. Chemom. Intell. Lab. Syst. 2006. 82(1): 50-58. 10.1016/j.chemolab.2005.05.015
18.
ReichenbächerM.PoppJ.. “Vibrational Spectroscopy”. In: Challenges in Molecular Structure Determination. Berlin; Heidelberg: Springer, 2012. Pp. 63–143. 10.1007/978-3-642-24390-5_2
19.
ChenN.-D.ChenN.-F.LiJ.CaoC.-Y.WangJ.M., et al., Similarity Evaluation of Different Origins and Species of Dendrobiums by GC-MS and FTIR Analysis of Polysaccharides”. Int. J. Anal. Chem. 2015. 2015(1):713410. 10.1155/2015/713410
20.
MågeI.BockerU.WubshetS.G.LindbergD.Nils AfsethN.K.. “Fourier-Transform Infrared (FTIR) Fingerprinting for Quality Assessment of Protein Hydrolysates”. LWT. 2021. 152(15): 112339. 10.1016/j.lwt.2021.112339
21.
BorutaM.. “FT-IR Search Algorithm: Assessing the Quality of a Match”. Spectroscopy. 2012. 27(8): 1–6.
22.
RennerG.NellessenA.SchwiersA.WenzeM.SchmidtT.C., et al. “Data Preprocessing and Evaluation Used in the Microplastics Identification Process: A Critical Review and Practical Guide”. Trends Anal. Chem. 2019. 111: 229-238. 10.1016/j.trac.2018.12.004
SamuelA.Z.MukojimaR.HoriiS.AndoM.EgashiraS., et al. “On Selecting a Suitable Spectral Matching Method for Automated Analytical Applications of Raman Spectroscopy”. ACS Omega. 2021. 6(3): 2060-2065. 10.1021/acsomega.0c05041
25.
ASTM International. Standard E2310-04(2009), Standard Guide for Use of Spectral Searching by Curve Matching Algorithms with Data Recorded Using Mid Infrared Spectroscopy. West Conshohocken, Pennsylvania: ASTM International, 2015.
Willemse-ErixD.F.M.Scholtes-TimmermanM.J.JachtenbergJ.W.van LeeuwenW.B.Horst-KreftD., et al. “Optical Fingerprinting in Bacterial Epidemiology: Raman Spectroscopy as a Real-Time Typing Method”. J. Clin. Microbiol2009. 47(3): 652-659. 10.1128/JCM.01900-08
28.
LenzR.EndersK.StedmonC.A.MackenzieD.M.NielsenT.G.. “A Critical Assessment of Visual Identification of Marine Microplastic Using Raman Spectroscopy for Analysis Improvement”. Mar. Pollut. Bull. 2015. 100(1): 82-91. 10.1016/j.marpolbul.2015.09.026
29.
WanK.X.VidavskyI.GrossM.L.. “Comparing Similar Spectra: From Similarity Index to Spectral Contrast Angle”. J. Am. Soc. Mass Spectrom. 2002. 13(1): 85-88. 10.1016/S1044-0305(01)00327-0
30.
YilmazS.VandermarliereE.MartensL.. “Methods to Calculate Spectrum Similarity”. In: KeerthikumarSMathivananS, editors. Proteome Bioinformatics. Methods in Molecular Biology. New York: Humana Press, 2017. Pp. 75–100. 10.1007/978-1-4939-6740-7_7
31.
EllisJ.D.IqbalR.YoshimatsuK.. “A New Approach for IR Spectra Matching Using Normalized Local Change”. Anal. Chim. Acta. 2020. 1103: 49-57. 10.1016/j.aca.2019.12.055
32.
RamachandranV.MitchellH.J.JacobsS.K.TzengN.H., et al.Spectral Comparison Using k-Means Clustering. Paper presented at: 2014 IEEE Aerospace Conference. Big Sky, Montana; 1–8 March 2014. Pp. 1–10. 10.1109/AERO.2014.6836472.
33.
BarnesR.J.DhanoaM.S.ListerS.J.. “Standard Normal Variate Transformation and De-Trending of Near-Infrared Diffuse Reflectance Spectra”. Appl. Spectrosc. 1989. 43(5): 772-777. 10.1366/0003702894202201
34.
RinnanA.. “Pre-Processing in Vibrational Spectroscopy: When, Why, and How”. Anal. Methods2014. 6(18): 7124-7129. 10.1039/C3AY42270D
35.
CowgerW.GrayA.ChristiansenS.H.DeFrondH.DeshpandeA.D., et al. “Critical Review of Processing and Classification Techniques for Images and Spectra in Microplastic Research”. Appl. Spectrosc2020. 74(9): 989-1010. 10.1177/0003702820929064
36.
CzarneckiM.A.WojtkówD.. “Effect of Varying Water Content on the Structure of Butyl Alcohol/Water Mixtures: FT-NIR Two-Dimensional Correlation and Chemometric Studies” J. Mol. Struct2008. 883–884: 203-208. 10.1016/j.molstruc.2007.11.020
Supplementary Material
Please find the following supplemental material available below.
For Open Access articles published under a Creative Commons License, all supplemental material carries the same license as the article it is associated with.
For non-Open Access articles published, all supplemental material carries a non-exclusive license, and permission requests for re-use of supplemental material or any part of supplemental material shall be sent directly to the copyright owner as specified in the copyright notice associated with the article.
