supporting_information
Targino da Silva Ferreira, Anderson
- Publisher
- Zenodo
- Language
- en
Abstract
Chemical structures.pdf: Supplementary plate compiling the chemical structures of the pharmaceuticals detected in this study, including CAS Registry Numbers and the corresponding µ-Raman–based identifications, with emphasis on compounds showing statistically significant co-occurrence with microplastics (MP). P1_Raman.pdf: Set of µ-Raman spectra (and, where applicable, associated particle images/metadata) for samples/particles analyzed at sampling point P1, providing supporting evidence for polymer and co-contaminant assignments. P2_Raman.pdf: Equivalent set of µ-Raman spectra for samples/particles analyzed at sampling point P2, documenting spectral “fingerprints” used to support polymer and associated compound identifications. df.xlsx (Data frame): Spreadsheet containing the study’s consolidated analytical dataset (data frame; e.g., sampling point, polymer type, pharmaceutical identity/class, occurrence/frequency, and categorical variables), serving as the primary input for statistical analyses (e.g., CA/χ²/ASR) and ensuring transparency and reproducibility. graphical_abstract.jpg: Graphical abstract summarizing the study design (study area and sampling), the analytical workflow (µ-Raman), and the main findings (MP occurrence and pharmaceutical co-occurrence patterns). script.py (Script of Correspondence Analysis): Python source code implementing the Correspondence Analysis and related procedures (e.g., contingency table construction, χ² testing, adjusted standardized residuals/ASR, and figure generation), supporting computational reproducibility.
Full text
Score Info Ratio Name Spectrum Chemical Structure 79.46 N.A. Composite Spectrum N HN O FOH O O N 0.52 CELLULOSE, CARBOXYMETHYL, SODIUM SALT 0.48 Gatifloxacin N HN O FOH O O N cm⁻¹ 500 1000 1500 2000 2500 3000 0 50 100 150 200 Composite Spectrum (Corrected) QRX #851; CELLULOSE, CARBOXYMETHYL, SODIU… RZX #636; Gatifloxacin (Corrected) PP coleta 5_P8_5 s_5 ac_785nm_Edge_300 (1000nm)… Manual Corrections: None Ranges: 1684.4 - 852.9, 500.4 - 353.3 cm⁻ 1 Search Algorithm: Correlation Query Path: Z:\Anderson_T\Ceara\PP Coleta 5\PP coleta 5_P8_5 s_5 ac_785nm_Edge_300 (1000nm)_x50_LWDIR_200_50%_2024_04_23-raw_ML.txt 1 23/07/2024 13:16 Date/Time: Operator: License Serial Number 111059
Score Info Ratio Name Spectrum Chemical Structure 62.74 N.A. Composite Spectrum O O O O n Cl O NH2 HCl 0.66 Poly(ethylene terephthalate) O O O O n 0.34 Norketamine HCl Cl O NH2 HCl cm⁻¹ 500 1000 1500 2000 2500 3000 0 500 1000 1500 2000 Composite Spectrum (Corrected) QR2X #235; Poly(ethylene terephthalate) (Corrected) RZ2X #330; Norketamine HCl (Corrected) PP coleta 5_P9_5 s_5 ac_785nm_Edge_300 (1000nm… Manual Corrections: None Ranges: Full Search Algorithm: Correlation Query Path: Z:\Anderson_T\Ceara\PP Coleta 5\PP coleta 5_P9_5 s_5 ac_785nm_Edge_300 (1000nm)_x50_LWDIR_200_25%_2024_04_23-raw_ML.txt 1 23/07/2024 13:34 Date/Time: Operator: License Serial Number 111059
Score Info Ratio Name Spectrum Chemical Structure 71.29 N.A. Composite Spectrum O O O On O O HO OH OH HO 0.72 p-(Ethylene terephthalate) O O O On 0.28 3,7,8,2'- Tetrahydroxyflavone O O HO OH OH HO cm⁻¹ 500 1000 1500 2000 2500 3000 0 200 400 600 800 Composite Spectrum (Corrected) RHX #538; p-(Ethylene terephthalate) (Corrected) RGNX #289; 3,7,8,2'-Tetrahydroxyflavone (Corrected) PP coleta 5_P12_5 s_5 ac_785nm_Edge_300 (1000n… Manual Corrections: None Ranges: Full Search Algorithm: Correlation Query Path: Z:\Anderson_T\Ceara\PP Coleta 5\PP coleta 5_P12_5 s_5 ac_785nm_Edge_300 (1000nm)_x50_LWDIR_200_25%_2024_04_23-raw_ML.txt 1 23/07/2024 13:45 Date/Time: Operator: License Serial Number 111059
