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[Supplementary_Materials_TAN_GY.docx](https://mdr.nims.go.jp/filesets/95dcadbf-11f6-4b7a-b094-0ccc6efd3f4e/download)

## Creator

Thuc Anh Ngo, [Kosuke Minami](https://orcid.org/0000-0003-4145-1118), [Tanju Yildirim](https://orcid.org/0000-0002-0269-4718), [Kota Shiba](https://orcid.org/0000-0001-7775-0318), [Genki Yoshikawa](https://orcid.org/0000-0002-9136-8964)

## Rights

This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. This article appeared in Thuc Anh Ngo, Kosuke Minami, Tanju Yildirim, Kota Shiba, Genki Yoshikawa; Observation of odd–even effect in 1-alcohols through pentapeptide-coated quartz crystal microbalance sensors with molecular docking study. Appl. Phys. Lett. 21 April 2025; 126 (16): 163701 and may be found at https://doi.org/10.1063/5.0254577.[In Copyright](http://rightsstatements.org/vocab/InC/1.0/)

## Other metadata

[Observation of odd–even effect in 1-alcohols through pentapeptide-coated quartz crystal microbalance sensors with molecular docking study](https://mdr.nims.go.jp/datasets/81d3adce-39f2-45c3-9123-322db8a7588b)

## Fulltext

Supplementary MaterialsObservation of Odd-Even Effect in 1-Alcohols Through Pentapeptide-Coated Gas Sensors with Molecular Docking StudyThuc Anh Ngo1,2, Kosuke Minami1, Tanju Yildirim1, Kota Shiba1, Genki Yoshikawa1,2Keywords: odd-even effect, gas sensor, volatile organic compounds. 1Research Center for Macromolecules and Biomaterials, National Institute for Materials Science (NIMS), 1-1 Namiki, Tsukuba, 305-0044, Ibaraki, Japan2Materials Science and Engineering, Graduate School of Pure and Applied Science, University of Tsukuba, 1-1-1 Tennodai, Tsukuba, Ibaraki 305-8577, Japan.1. MethodMaterials: Synthetic pentapeptides, EHIPW and KVYYY, were purchased from Cosmo Bio Co., Ltd. with 80% purity. 1-Heptanol, 1-nonanol, 1-decanol, 1-undecanol, and 1-dodecanol were purchased from Tokyo Chemical Industry Co., Ltd. 1-Octanol was purchased from Fujifilm Wako Pure Chemical Corporation. 1-Dodecanol was purchased from Sigma-Aldrich. MilliQ water (Millipore) was used for preparing peptide stock solution.QCM system: An AT-cut quartz crystal resonator (QA-A9M-AU(M), SEIKO EG&G Co., Ltd.) with a size of 7.9 mm  7.9 mm was used as the sensing element. The electrode is made of gold, sputtered onto a 100 nm titanium film, with the gold layer having a thickness of 300 nm and a diameter of 5 mm. Data was recorded using a crystal oscillator measurement system (QCM922A, SEIKO EG&G Co., Ltd.) in the form of frequency shift, Δf.2. Gas measurement at different concentrationsFIG. S1. Gas response of pentapeptide-coated QCM sensors at different relative concentrations from 10% to 15% for (a) EHIPW and (b) KVYYY. 3. The sensing performance of pentapeptide-coated gas sensors. Limit of detection (LOD) calculation methods: In determining the LOD for each gas towards pentapeptide-based sensors, the responses of the sensors at relative concentrations of 2–12% were measured. The relative concentration of 100% corresponds to the saturated vapor pressure at 25 ℃, which is calculated based on Antoine coefficients and methods in Ref. [1]. Next, we considered the absolute volume concentration in ppm at a fixed relative concentration by multiplying the value of saturated vapor pressure by relative concentration. LOD was calculated using the following equations:2 where  is the standard deviation of response frequency during background exposure and defined as the background noise, a is the slope of linear fitting between either absolute volume concentration or relative concentration and the absolute frequency shift |f|. FIG. S2. LOD analysis of 1-alcohols from C7 to C12 using pentapeptide-coated gas sensors. Dynamic response curve to different relative concentrations ranging from 2% to 12% for (a) EHIPW and (c) KVYYY, and calculated linear fit based on absolute volume concentration for (b) EHIPW and (d) KVYYY. The average of the values from replicates (n = 3) is represented as a dot, and the corresponding standard deviation from three replicates is represented as a vertical line. The result of a linear fit is presented in each graph.Table S1. Limit of detection (LOD) for EHIPW- and KVYYY-coated pentapeptides calculated based on absolute volume concentrations and relative concentrations. Gas molecules Absolute volume concentration (ppm)at a fixed relative concentration LOD in terms of absolute volume concentration (ppm) LOD in terms of relative concentration (%)  100%a 12% 10% 5% 2% EHIPW KVYYY EHIPW KVYYY 1-Heptanol 402 48.3 40.2 20.1 8.05 3.30 3.68 0.786 0.865 1-Octanol 138 16.6 13.8 6.9 2.8 1.80 3.48 1.32 2.49 1-Nonanol 36.0 4.32 3.69 1.79 0.719 0.341 0.151 0.957 0.416 1-Decanol 14.8 1.77 1.48 0.74 0.295 0.0645 0.0372 0.436 0.251 1-Undecanol 2.74 0.328 0.274 0.137 0.0550 0.0311 0.00556 1.15 0.202 1-Dodecanol 1.19 0.143 0.119 0.0594 0.0238 0.00667 0.00474 0.560 0.397a A relative concentration of 100% corresponds to the saturated vapor pressure, which is calculated with Antoine coefficients at 25 ℃.1 The absolute volume concentration at a relative concentration is calculated by multiplying the value of the relative concentration.Response time calculation methods: In determining the response time for each gas towards pentapeptide-based sensors, the responses of the sensors at gas concentrations of 10-15% were calculated using the following equations3: where t0 and t1 are the times when the absorption and desorption phases start, respectively, as denoted in Fig. 2. FIG. S3. The response time (t90) calculated for EHIPW and KVYYY. The average of the values from replicates (n = 3) is represented as a dot, and the corresponding standard deviation from three replicates is represented as a line.4. The separation of odd- and even-numbered carbon compounds in the case of KVYYYFIG. S4. Plot of three extracted features from sensing signals of KVYYY to 1-alcohols ranging from 1-heptanol to 1-dodecanol. Within a gas group, the average of the values from replicates (n = 3) at a certain relative concentration is represented as a dot.REFERENCES1 C. L. Yaws, M. A. Satyro, In The Yaws Handbook of Vapor Pressure, Elsevier, 2015, pp. 1–314.2 L. Wang, J. Li, Y. Wang, K. Yu, X. Tang, Y. Zhang, S. Wang, and C. Wei, “Construction of 1D SnO2-coated ZnO nanowire heterojunction for their improved n-butylamine sensing performances,” Sci. Rep. 6, 35079 (2016).3 X. Zhang, J. Sun, K. Tang, H. Wang, T. Chen, K. Jiang, T. Zhou, H. Quan, and R. Guo, “Ultralow detection limit and ultrafast response/recovery of the H2 gas sensor based on Pd-doped rGO/ZnO-SnO2 from hydrothermal synthesis,” Microsyst. Nanoeng. 8(1), 67 (2022).2image3.pngimage4.EMFFigure 6.KVYYY .111111999777 121212101010888amp [Hz]tab[s]tde[s]amp [Hz]tab[s]tde[s]image1.EMFFrequency shift, f [Hz]Time [s]15%12%10%Frequency shift, f [Hz]Time [s]15%12%10%Time [s]Frequency shift, f [Hz](a) (b) image2.emfFrequency shift, f [Hz]Time [sec]Frequency shift, f [Hz]Time [sec]Absolute concentrationvolume [ppm]Absolute frequency shift, |f| [Hz]Absolute frequency shift, |f| [Hz]Absolute concentrationvolume [ppm]C7C8C9C10C11C12C7C8C9C10C11C12C7C8C9C11C12C7C8C9C10C11C12y = 0.1x+2.09R2= 0.98C10y = 0.2x+1.91R2= 0.89y = 1.21x+1.74R2= 0.98y = 2.82x+2.05R2= 0.91y = 17.79x+2.35R2= 0.98y = 49.38x+2.77R2= 0.99y = 0.1x+1.53R2= 0.98y = 0.3x+1.08R2= 0.98y = 1.32x+1.07R2= 0.99y = 3.72x+1.07R2= 0.99y = 11.48x+1.41R2= 0.99y = 68.81x+2.32R2= 0.98(b) (a)(d) (c)