Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy最新文献

{"title":"An automatic method for accurate signal-to-noise ratio estimation and baseline correction of Raman spectra of environmental microplastics","authors":"","doi":"10.1016/j.saa.2024.125061","DOIUrl":"10.1016/j.saa.2024.125061","url":null,"abstract":"<div><p>In this study, we introduced a <em>k</em>-iterative double sliding-window (DSW^k) method for the estimation of spectral noise, signal-to-noise ratio (SNR), and baseline correction. The performance was evaluated using simulated spectra and compared against other commonly employed methods. Convergent evaluation determined that a <em>k</em> value of 20 strikes an optimal balance between convergence and computational intensity. The DSW^k method demonstrated outstanding performance across different spectral types (flat baseline, baseline with elevation, baseline with fluctuation, baseline with elevation and fluctuation) coupled with SNR values from 10 to 1000, achieving results that ranged from 1.01 to 1.08 times of the reference value in estimating spectral noise. It also showed that the estimated SNR values are 0.89 to 0.93 times of the reference value, demonstrating a 74.5 % − 131.7 % improvement over the conventional method in spectra with elevated and/or fluctuating baselines. Additionally, the DSW^k method proved effective in correcting baselines and identifying polymers in environmental samples of polyethylene (PE), polypropylene (PP), and polystyrene (PS), despite the limitation of reducing the peak height in spectra with low SNR. This method offers the potential to enhance the automatic and accurate evaluation of spectral quality and could assist in the development of guidelines for more rapid parameter adjustments in Raman measurements.</p></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":null,"pages":null},"PeriodicalIF":4.3,"publicationDate":"2024-08-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142095673","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Heatstroke death identification using ATR-FTIR spectroscopy combined with a novel multi-organ machine learning approach","authors":"","doi":"10.1016/j.saa.2024.125040","DOIUrl":"10.1016/j.saa.2024.125040","url":null,"abstract":"<div><p>With global warming, the number of deaths due to heatstroke has drastically increased. Nevertheless, there are still difficulties with the forensic assessment of heatstroke deaths, including the absence of particular organ pathological abnormalities and obvious traces of artificial subjective assessment. Thus, determining the cause of death for heatstroke has become a challenging task in forensic practice. In this study, hematoxylin-eosin (HE) staining, attenuated total reflection-Fourier transform infrared spectroscopy (ATR-FTIR), and machine learning algorithms were utilized to screen the target organs of heatstroke and generate a multi-organ combination identification model of the cause of death. The hypothalamus (HY), hippocampus (HI), lung, and spleen are thought to be the target organs among the ten organs in relation to heatstroke death. Subsequently, the single-organ and multi-organ combined models were established, and it was found that the multi-organ combined approach yielded the most precise model, with a cross-validation accuracy of 1 and a test-set accuracy of 0.95. Additionally, the primary absorption peaks in the spectrum that differentiate heatstroke from other common causes of death are found in Amide I, Amide II, <em>δ</em> CH₂, and <em>v_as</em> PO₂⁻ in HI, <em>δ</em> CH₂, <em>v_s</em> PO₂⁻, <em>v</em> C-O, and <em>v_s</em> C-N⁺-C in HY, Amide I, <em>δ</em> CH₂, <em>v_s</em> COO⁻, and Amide III in lung, Amide I and Amide II in spleen, respectively. Overall, this research offers a novel technical approach for determining the heatstroke death as well as crucial evidence for judicial identification.</p></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":null,"pages":null},"PeriodicalIF":4.3,"publicationDate":"2024-08-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142095782","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Super-Spectral-Resolution Raman spectroscopy using angle-tuning of a Fabry-Pérot etalon with application to diamond characterization","authors":"","doi":"10.1016/j.saa.2024.125038","DOIUrl":"10.1016/j.saa.2024.125038","url":null,"abstract":"<div><p>Raman spectroscopy is an extremely powerful laser-based method for characterizing materials based on their unique inelastic scattering spectrum. Ultimately, the power of the technique is limited by the resolution of the spectrometer. Here we introduce a new method for achieving Super-Spectral-Resolution Raman Spectroscopy (SSR-RS), by angle-tuning a Fabry–Pérot (F-P) etalon filter that we incorporated in a micro-Raman setup. A monolithically coated F-P etalon structure, only 1.686 mm in thickness, was mounted onto an angle-tunable motorized stage, and Raman spectra were automatically acquired for many different angles of the etalon. Using a low-resolution grating of 150 g/mm by itself, without the F-P etalon, we obtained a best-case regular Raman spectral linewidth of 44 cm⁻¹ for the characteristic Raman peak from a diamond sample. When we applied the SSR-RS technique to diamond, we obtained a super-spectral resolution peak that was 27x narrower, namely 1.63 cm⁻¹, and a Raman shift of 1331.3 cm⁻¹. To baseline SSR-RS, we applied the super-spectral-resolution method to extract the linewidth and peak wavelength of the laser excitation itself and obtained a laser linewidth of better than 0.014 cm⁻¹, with a laser wavelength centered at 531.962 nm, close to the stated wavelength of 532 nm. This extracted laser linewidth is 3300x times narrower compared to its measured linewidth of 46 cm⁻¹. Thus, our work suggests that SSR-RS can be very generally applied to greatly improve the resolution and precision of Raman instrumentation, and potentially lower the cost of obtaining high-resolution Raman spectroscopic capabilities.</p></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":null,"pages":null},"PeriodicalIF":4.3,"publicationDate":"2024-08-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142095677","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Smartphone-assisted detection of trace methyl orange in water by ratiometric nanosensors based on down/up-conversion luminescence","authors":"","doi":"10.1016/j.saa.2024.125039","DOIUrl":"10.1016/j.saa.2024.125039","url":null,"abstract":"<div><p>A ratiometric nanosensor was developed for detecting methyl orange (MO) based on down/up-conversion luminescence achieved by a triplet–triplet annihilation upconversion luminescence (TTA-UCL) system. The probe, utilizing sensitizer and annihilator fluorophores encapsulated in nanomicelles, demonstrated high sensitivity and selectivity for MO detection. The energy transfer from UCL to MO endowed the sensor with responsive capabilities. The unaffected triplet–triplet energy transfer process maintained the phosphorescence signal constant, serving as a reference to construct the ratiometric sensor along with the UCL signal. Additionally, a smartphone-assisted colorimetric detection method was also developed based on the ratiometric sensor, enabling rapid and convenient detection of MO without the need for a spectrometer. The performance of the nanosensor in real water samples confirmed its potential for practical environmental applications.</p></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":null,"pages":null},"PeriodicalIF":4.3,"publicationDate":"2024-08-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142089267","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Optimizing number of Raman spectra using an artificial neural network guided Monte Carlo simulation approach to analyze human cortical bone","authors":"","doi":"10.1016/j.saa.2024.125035","DOIUrl":"10.1016/j.saa.2024.125035","url":null,"abstract":"<div><p>This study presents a novel methodology for optimizing the number of Raman spectra required per sample for human bone compositional analysis. The methodology integrates Artificial Neural Network (ANN) and Monte Carlo Simulation (MCS). We demonstrate the robustness of ANN in enabling prediction of Raman spectroscopy-based bone quality properties even with limited spectral inputs. The ANN algorithms tailored to individual sex and age groups, which enhance the specificity and accuracy of predictions in bone quality properties. In addition, ANN guided MCS systematically explores the variability and uncertainty inherent in different sample sizes and spectral datasets, leading to the identification of an optimal number of spectra per sample for characterizing human bone tissues. The findings suggest that as low as 2 spectra are sufficient for biochemical analysis of bone, with R² values between real and predicted values of v₁/PO₄/Amide I and ∼I₁₆₇₀/I₁₆₄₀ ratios, ranging from 0.60 to 0.89. Our results also suggest that up to 8 spectra could be optimal when balancing other factors. This optimized approach streamlines experimental workflows, reduces data and acquisition costs. Additionally, our study highlights the potential for advancing Raman spectroscopy in bone research through the innovative integration of ANN-guided probabilistic modeling techniques. This research could significantly contribute to the broader landscape of bone quality analyses by establishing a precedent for optimizing the number of Raman spectra with sophisticated computational tools. It also sets a novel platform for future optimization studies in Raman spectroscopy applications in biomedical field.</p></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":null,"pages":null},"PeriodicalIF":4.3,"publicationDate":"2024-08-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142095786","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"A novel fluorescent probe with high sensitivity and selectivity for “On-Off-On” sensors for Cu2+ cations and CN− anions","authors":"","doi":"10.1016/j.saa.2024.125024","DOIUrl":"10.1016/j.saa.2024.125024","url":null,"abstract":"<div><p>A novel fluorescent probe NIPF was synthesized by the Suzuki reaction to recognize Cu²⁺ and CN⁻. With the addition of Cu²⁺, NIPF exhibited strong fluorescence quenching (90 % for NIPF) with a <em>K_sv</em> value of 3.4 × 10⁶ M⁻¹ and a detection limit of 9.04 × 10⁻¹⁰ M. Subsequently, CN⁻ was added to the NIPF-Cu²⁺ solution, and [Cu(CN)_x]ⁿ⁻ was formed due to the strong interaction between Cu²⁺ and CN⁻ leading to fluorescence recovery (89 % for NIPF-Cu²⁺). In addition, a detection limit of 3.6 × 10⁻⁸ M was obtained by fluorescence titration. Meanwhile, it was demonstrated that the sensor achieved 93 %–105 % recovery of Cu²⁺ in the tested environmental samples, and the practicability of Cu²⁺ and CN⁻ detection were verified using hydrogels test, with significant color changes observed under 365 nm light. Accordingly, the fluorescent probe NIPF was used to recognize Cu²⁺ and CN⁻ by the “on-off-on” sensors.</p></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":null,"pages":null},"PeriodicalIF":4.3,"publicationDate":"2024-08-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142089268","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Effect of central metal ion on some pharmacological properties of new Schiff base complexes. Anticancer, antioxidant, kinetic/thermodynamic and computational studies","authors":"","doi":"10.1016/j.saa.2024.125034","DOIUrl":"10.1016/j.saa.2024.125034","url":null,"abstract":"<div><p>The biological capacities of Schiff Base complexes such as anti-cancer, anti-microbial and anti-oxidant properties have been widely studied in the scientific community. However, the effect of central metal ion in the occurrence of their biological properties should be paid more attention. With this aim, novel 2-(hydroxyimino)-1-phenylpropylidene)benzohydrazide (<strong>HIPB</strong>) Schiff base ligand, and <strong>C1</strong>/palladium(II), <strong>C2</strong>/platinum(II), and <strong>C3</strong>/zinc(II) complexes derived from it were synthesized and characterized. Theoretical studies showed that <strong>C2</strong> is more reactive and also has a higher pharmacological affinity than <strong>C1</strong> and <strong>C3</strong>. Experimental investigations were done to compare some biological properties of the complexes. The anticancer assay showed that <strong>C1-C3</strong> have the ability to inhibit the growth of HCT116 colon cancer cell lines, but <strong>C2</strong> shows a relatively better effect than other. Antioxidant studies using •DPPH (2,2-diphenyl-1-picrylhydrazyl) assay presented the following trend: <strong>C2</strong> &gt; <strong>C1</strong> &gt; <strong>C3</strong> &gt; <strong>HIPB</strong>. Considering the importance of the antioxidant enzyme catalase in removing reactive oxygen species (ROS), the interaction of <strong>C1-C3</strong> with Bovine Liver Catalase (BLC) was evaluated. Kinetic studies showed that <strong>C1-C3</strong> can inhibit the catalytic performance of BLC by a similar mechanism, <em>i.e</em>. mixed-type inhibition. Among them, <strong>C1</strong> was the strongest inhibitor (Activity inhibition% = 82.2). The <strong>C1-C3</strong> quenched the BLC fluorescence emission with dynamic quenching mechanism. The binding affinity to BLC was higher for <strong>C1</strong> and <strong>C2</strong> than <strong>C3</strong>. The most important forces in the interaction of <strong>C1</strong>-<strong>C3</strong> with BLC were hydrophobic interactions, which was strongly confirmed by molecular docking data. Tracking the structural changes of catalase showed that BLC undergoes structural changes in the presence of <strong>C1</strong> more than <strong>C2</strong> and <strong>C3</strong>.</p></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":null,"pages":null},"PeriodicalIF":4.3,"publicationDate":"2024-08-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142095785","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Why nothing beats NIRS technology: The green analytical choice for the future sustainable food production","authors":"","doi":"10.1016/j.saa.2024.125028","DOIUrl":"10.1016/j.saa.2024.125028","url":null,"abstract":"<div><p>In this perspective paper we argue for the fact that near infrared (NIR) technology, due to its unique properties, will become an indispensable green sensor technology in the future digitalized and sustainable food production.</p><p>The future of near infrared spectroscopy (NIRS) in green analytics is bright. Ongoing advancements in NIR technology, coupled with increased accessibility and integration with advanced multivariate data analysis such as machine learning and artificial intelligence will further amplify the impact of NIRS across food, agricultural, environmental, and renewable energy domains. The miniaturization, increased portability, and enhanced affordability of NIR instruments, coupled with its integration into emerging technologies, will empower a diverse range of industries and researchers to address pressing global challenges with unprecedented precision and efficiency. The implementation of NIR technology in process analytical technology will enable the transition to future digitalized and sustainable food production. In a future circular economy, where waste streams, co-products and water are reclaimed and valorized, continuous measurements are necessary and in many cases, there are no sensor alternatives to NIR technology.</p></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":null,"pages":null},"PeriodicalIF":4.3,"publicationDate":"2024-08-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S1386142524011946/pdfft?md5=f04123dd58bc13ef6cdaa10be49a9cfb&pid=1-s2.0-S1386142524011946-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142095914","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Raman and resonance Raman spectroscopic study of red blood cells in patients diagnosed with malaria","authors":"","doi":"10.1016/j.saa.2024.125037","DOIUrl":"10.1016/j.saa.2024.125037","url":null,"abstract":"<div><p>Raman spectroscopy was used to study erythrocytes collected from patients diagnosed with malaria at the University Hospital in Kraków and from healthy volunteers. A laser line with a wavelength of 442 nm was used to induce the Raman resonance of haem, while a laser with a wavelength of 785 nm was used for the normal Raman effect. The results were analysed using Principal Component Analysis. For the 442 nm laser line, analysis of the entire spectral range (3200 cm⁻¹ to 300 cm⁻¹) showed satisfactory separation of Raman spectra for healthy cells from infected cells, which was significantly improved in the 1500 cm⁻¹–1200 cm⁻¹ spectral range. For the 785 nm laser line, some separation was observed in each range studied, but the best results were achieved over the full spectral range. <em>Plasmodium</em>-derived nucleic acids and phosphodiester vibrations were observed at excitation lines of 442 nm and 785 nm, respectively.</p></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":null,"pages":null},"PeriodicalIF":4.3,"publicationDate":"2024-08-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142095787","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Unlocking multi-mode sensing potential: Phosphorus-doped graphitic carbon nitride quantum dots for Ag+, ciprofloxacin, and riboflavin analysis in environment and food matrices","authors":"","doi":"10.1016/j.saa.2024.125041","DOIUrl":"10.1016/j.saa.2024.125041","url":null,"abstract":"<div><p>The simultaneous detection of multiple analytes through a single fluorescence sensor is highly attractive. In this study, phosphorus-doped graphitic carbon nitride quantum dots (P-CNQDs) were developed, achieving multi-mode sensing through three distinct response mechanisms. The preparation involved using melamine as the carbon and nitrogen source and ammonium dihydrogen phosphate as the phosphorus source. Uniform and narrowly distributed P-CNQDs were successfully synthesized through chemical oxidation and hydrothermal methods, with an average size of 2.4 nm. These unique P-CNQDs exhibited fluorescence quenching through photo-induced electron transfer (PET) in response to Ag⁺. Additionally, the formation of hydrogen bonds and coordination interactions between P-CNQDs-Ag⁺ and ciprofloxacin (CIP) led to a pronounced fluorescence response to CIP by the chelation enhanced fluorescence (CHEF) mechanism. Furthermore, leveraging the principle of fluorescence resonance energy transfer (FRET), P-CNQDs-CIP served as a ratio fluorescence sensor for riboflavin (RF), enabling ultra-sensitive detection of RF. The combination of PET, CHEF, and FRET response mechanisms successfully facilitated multi-mode sensing for Ag⁺, CIP, and RF. The detection ranges were 0.05–100 μM, 0.002–2 μM, and 0.05–60 μM, with corresponding lowest detection limits of 17.1 nM, 1.1 nM, and 29.2 nM, respectively. This versatile sensor has been effectively applied to real samples, including the detection of river water and vitamin B₂ tablets.</p></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":null,"pages":null},"PeriodicalIF":4.3,"publicationDate":"2024-08-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142095675","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}