ANEXO I This readme.txt file was generated on 2024-05-30 by Aranzazu Heras Vidaurre GENERAL INFORMATION 1. TITLE OF DATASET: Dataset of the work “Determination of ofloxacin in urine using UV/Vis absorption spectroelectrochemistry” 2. AUTHORSHIP: Name: Fabiola Olmo-Alonso Institution: Departamento de Quimica. Universidad de Burgos e-mail: folmo@ubu.es ORCID: 0000-0002-4069-3599 Name: Alvaro Colina Institution: Departamento de Quimica. Universidad de Burgos e-mail: acolina@ubu.es ORCID: 0000-0003-0339-356X Name: Aranzazu Heras Institution: Departamento de Quimica. Universidad de Burgos e-mail: maheras@ubu.es ORCID: 0000-0002-5068-2164 DESCRIPTION 1. DATASET LANGUAGE: English 2. KEYWORDS: Multivariate analysis; Ofloxacin; Spectroelectrochemistry; Urine 3. ABSTRACT: UV–Vis absorption spectroelectrochemistry has been selected as a suitable multiresponse technique to determine the fluoroquinolone ofloxacin in urine samples without any previous pretreatment. Due to the modification of the working electrode surface during the oxidation of this antibiotic, the electrode has to be replaced or polished between measurements. A new spectroelectrochemistry cell has been developed, which allows in a simple way to perform reproducible experiments with different screen-printed electrodes. The new cell has been used to perform analysis in a complex matrix such as urine. Due to the trilinear character of the spectroelectrochemical data, PARAFAC has been used to determine ofloxacin with very good figures of merit, demonstrating the capability of trilinear methods to avoid the influence of some interfering compounds. 4. DATE OF DATA COLLECTION: 2023 5. DATE OF DATASET PUBLICATION: 30-05-2024 6. FUNDING: Ministerio de Ciencia e Innovación and Agencia Estatal de Investigación (Grant numbers: MCIN/AEI/10.13039/501100011033, PID2020-113154RB-C21), Ministerio de Ciencia, Innovación y Universidades (Grant number: RED2022-134120-T), Junta de Castilla y León and European Regional Development Fund (Grant number: BU036P23) are gratefully acknowledged for funding this work. F.O. acknowledges Junta de Castilla y León and European Social Found for his predoctoral contract. ACCESS INFORMATION 1. LICENSE: 2. DOI: https://doi.org/10.1016/j.microc.2024.110186 3. RELATED PUBLICATIONS: Article published in Microchemical Journal, 198 (2024) 110186 (Elservier) METHODOLOGICAL INFORMATION Instrumentation and software. UV–Vis SEC experiments were performed using a customized SPELEC instrument (Metrohm-DropSens) controlled by DropView SPELEC software (Metrohm-DropSens). This instrument includes a potentiostat/galvanostat, a spectrometer, and a halogen-deuterium light source. In addition, a SEC cell was designed and fabricated to carry out the experimental work. A detailed description of the SEC cell is given in Section 2.3. Moreover, a new carbon screen printed electrode (SPE, DRP-110, Metrohm-DropSens) was used in each SEC measurement. These SPEs consist of a 4 mm diameter disc screen printed carbon working electrode (WE), a carbon counter electrode (CE) and a silver pseudo-reference electrode (RE). Two bare optical fibers (100 ?m, Ocean Optics) were used to illuminate the sample and to collect the light beam, which is conducted to the spectrometer. Matlab R2023a is the software used for the treatment and analysis of the data generated. Design and fabrication of the SEC cell. Adsorption of the reaction product on the WE surface causes the modification of the electrode, leading to changes in both the electrochemical and the spectroscopic responses. Therefore, the use of a new electrode after each experiment is essential. In addition, in parallel UV–Vis SEC, working with a fixed and known optical pathway length during a set of experiments is mandatory. With all these factors in mind, a new parallel UV–Vis SEC cell that works in semi-infinite regime has been developed, allowing the replacement of the SPE without modifying the optical-pathway length in a very easy and reproducible way. For this purpose, the optical fibers were fixed and aligned directly on the upper body of the cell, instead of on the WE. In this way, the quantification of OFL is simplified. The home-made UV–Vis SEC cell described above has been optimized to perform experiments in parallel configuration and in a semi-infinite diffusion regime in a simple and reproducible way. Additionally, the replacement of the SPE between experiments without altering the optical path length is facilitated. Experimental set-up for SEC measurements. In all the experiments carried out in this work, the light beam interrogates the solution in a parallel direction to the WE surface. For this purpose, two 100 ?m bare optical fibers were aligned and fixed with nail polish in the upper piece on the two pillars of the SEC cell. One of these fibers is coupled to the light source while the other one is connected to the spectrometer. The optical pathway is the distance between the two optical fibers, which is measured using ImageJ, obtaining in this set of experiments a value of 2.07 mm. To perform the parallel UV–Vis SEC experiments, the SPE is first placed in the lower body and 50 ?L of the test solution is added, making sure that the drop completely covers the three electrodes of the SPE. Then, the upper body with the optical fibers is perfectly attached to the lower part, thanks to the four magnets present in the corners of both pieces. Finally, the SPE is connected to the potentiostat. FILE OVERVIEW E53_B_OFL100_KCl01M_pH4_Paral_Carbono_CV_23-5-23.csv E52_C_AU100_KCl01M_pH4_Paral_Carbono_CV.csv E50_G_OFL75_AU200_KCl01M_pH4_Paral_Carbono_CV.csv E13_OFL_75uM_AU_200uM_KCl01M_BR_pH4.csv E14_OFL_75uM_AU_200uM_KCl01M_BR_pH4.csv E15_OFL_75uM_AU_200uM_KCl01M_BR_pH4.csv E01_T1_025mL_Orine_KCl01M_BR_pH4.csv E02_T1_025mL_Orine_KCl01M_BR_pH4.csv E03_T1_025mL_Orine_KCl01M_BR_pH4.csv E04_T2_025mL_Orine_OFL_42uM_KCl01M_BR_pH4.csv E05_T2_025mL_Orine_OFL_42uM_KCl01M_BR_pH4.csv E06_T2_025mL_Orine_OFL_42uM_KCl01M_BR_pH4.csv E07_T3_025mL_Orine_AU_74uM_KCl01M_BR_pH4.csv E08_T3_025mL_Orine_AU_74uM_KCl01M_BR_pH4.csv E09_T3_025mL_Orine_AU_74uM_KCl01M_BR_pH4.csv E10_T4_025mL_Orine_OFL_42uM_AU_74uM_KCl01M_BR_pH4.csv E11_T4_025mL_Orine_OFL_42uM_AU_74uM_KCl01M_BR_pH4.csv E12_T4_025mL_Orine_OFL_42uM_AU_74uM_KCl01M_BR_pH4.csv E56_P3_OFL43uM_ORINA0con25mL_KCl01M_Vf5mL_pH4_Paral_Carbono_CV.csv E58_P4_0con5mL_Orina_OFL_85_KCl01M_pH4_Paral_Carbono_CV.csv E08_H_OFL100_AU75_KCl01M_pH4_Paral_Carbono_MAD.csv E01_A_KCl01M_pH4_Paral_Carbono_MAD.csv E02_B_OFL100_KCl01M_pH4_Paral_Carbono_MAD.csv E03_C_AU100_KCl01M_pH4_Paral_Carbono_MAD.csv E04_D_OFL10_AU25_KCl01M_pH4_Paral_Carbono_MAD.csv E05_E_OFL25_AU50_KCl01M_pH4_Paral_Carbono_MAD.csv E06_F_OFL50_AU150_KCl01M_pH4_Paral_Carbono_MAD.csv E07_G_OFL75_AU200_KCl01M_pH4_Paral_Carbono_MAD.csv E08_H_OFL100_AU75_KCl01M_pH4_Paral_Carbono_MAD.csv E09_I_OFL150_AU50_KCl01M_pH4_Paral_Carbono_MAD.csv E10_J_OFL200_AU100_KCl01M_pH4_Paral_Carbono_MAD.csv E11_E_OFL25_AU50_KCl01M_pH4_Paral_Carbono_MAD.csv E12_H_OFL100_AU75_KCl01M_pH4_Paral_Carbono_MAD.csv E13_H_OFL100_AU75_KCl01M_pH4_Paral_Carbono_MAD.csv E14_H_OFL100_AU75_KCl01M_pH4_Paral_Carbono_MAD.csv E15_P3_0con25mL_Orina_OFL_43_KCl01M_pH4_Paral_Carbono_MAD.csv E16_P3_0con25mL_Orina_OFL_43_KCl01M_pH4_Paral_Carbono_MAD.csv E17_P3_0con25mL_Orina_OFL_43_KCl01M_pH4_Paral_Carbono_MAD.csv E18_P3_0con25mL_Orina_OFL_43_KCl01M_pH4_Paral_Carbono_MAD.csv E19_P4_0con5mL_Orina_OFL_85_KCl01M_pH4_Paral_Carbono_MAD.csv E20_P4_0con5mL_Orina_OFL_85_KCl01M_pH4_Paral_Carbono_MAD.csv E21_P4_0con5mL_Orina_OFL_85_KCl01M_pH4_Paral_Carbono_MAD.csv E22_P4_0con5mL_Orina_OFL_85_KCl01M_pH4_Paral_Carbono_MAD.csv E23_P1_0con25mL_KCl01M_pH4_Paral_Carbono_MAD.csv E24_P1_0con25mL_KCl01M_pH4_Paral_Carbono_MAD.csv E25_P1_0con25mL_KCl01M_pH4_Paral_Carbono_MAD.csv E26_P2_0con5mL_KCl01M_pH4_Paral_Carbono_MAD.csv E27_P2_0con5mL_KCl01M_pH4_Paral_Carbono_MAD.csv E28_P2_0con5mL_KCl01M_pH4_Paral_Carbono_MAD.csv E29_P1_0con25mL_KCl01M_pH4_Paral_Carbono_MAD.csv DATA-SPECIFIC INFORMATION Each “.csv” experiment includes a file with a matrix that include information about time, potential, current, wavelength and intensity.