Applied Spectroscopy最新文献

{"title":"Acute Leukemia Diagnosis Through AI-Enhanced Attenuated Total Reflection Fourier Transform Infrared Spectroscopy of Peripheral Blood Smears.","authors":"Michael Lee, Charles Eryll Sy, Flordeluna Mesina, Priscilla Caguioa, Ma Rosario Irene Castillo, Ruth Bangaoil, Jeanny Punay, Mariella Cielo Cobarrubias, Rock Christian Tomas, Pia Marie Albano","doi":"10.1177/00037028241303526","DOIUrl":"10.1177/00037028241303526","url":null,"abstract":"<p><p>Acute leukemia, a highly perilous cancer, is diagnosed using invasive procedures like bone marrow aspirate and biopsy (BMA/BMB). This study investigated the use of artificial intelligence (AI)-enhanced Fourier transform infrared (FT-IR) spectroscopy as a non-invasive, reagent-free diagnostic alternative with high sensitivity and specificity. The spectral peak patterns of peripheral blood smears (PBS) from clinically healthy individuals (<i>n</i> = 50) BMA/BMB-confirmed acute leukemia patients (<i>n</i> = 50) were examined in the 1800-850 cm^-1 range. Six trained models were used to assess the diagnostic performance, focusing on accuracy, positive predictive value (PPV), negative predictive value (NPV), F₁ score, and area under the receiver operating characteristic (ROC) curve (AUC). The study shows significantly lower absorbance peaks in leukemia cases compared to healthy controls across various spectral regions: 1637.82, 1528.63, 1448.29, and 1388.54 cm^-1, 1302.02, and 1240.21 cm^-1, and 1163.99 cm^-1. These differences indicate decreased concentrations or distinct molecular configurations of proteins, lipids, nucleic acids, and carbohydrates in cases. Conversely, they exhibited elevated absorbance peaks at 1032.14 and 894.11 cm^-1 regions, suggesting potential disparities in amino acid, DNA, fatty acid, and saccharide residues compared to healthy controls. Of the six trained models, the SVM model demonstrated remarkable diagnostic performance, achieving an accuracy of 83%, a PPV of 80%, an NPV of 86%, an F₁ score of 82.47%, and an AUC of 90.76%. This study demonstrates the potential of AI-enhanced FT-IR spectroscopy as a valuable adjunct diagnostic tool for acute leukemia. By offering a less invasive and faster alternative to BMA/BMB, this approach can potentially enhance leukemia diagnosis and improve patient outcomes, particularly in pediatric and geriatric cases.</p>","PeriodicalId":8253,"journal":{"name":"Applied Spectroscopy","volume":" ","pages":"967-985"},"PeriodicalIF":2.2,"publicationDate":"2025-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142891706","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Theoretical and Practical Considerations of Spatially Offset Raman Spectroscopy (SORS) and Micro-SORS.","authors":"Alberto Lux, Claudia Conti, Alessandra Botteon, Sara Mosca, Pavel Matousek","doi":"10.1177/00037028241270263","DOIUrl":"10.1177/00037028241270263","url":null,"abstract":"<p><p>Spatially offset Raman spectroscopy (SORS) is typically used to non-invasively investigate stratified samples that possess features on a millimeter scale, whereas micro-SORS usually deals with micrometer-thick layered samples. However, there are many instances where these boundaries are intertwined, sometimes indicating the possibility of using both techniques as well as circumstances that present mutual exclusion to their applicability. The aim of this study is to establish an application protocol that provides better insight into their suitability for deployment in various scenarios. The differences and similarities between the two approaches are investigated highlighting their strengths and limitations considering both theoretical and practical aspects. Diverse available parameters entail prospects and restrictions of both techniques and give rise to specific instrumental effects, namely, the overlap between the collection and excitation areas, the percentage of collected area for a given spatial offset, and the accuracy in the definition of the spatial offset (spread effect). These aspects are studied and exemplified on mockup samples relevant to the field of cultural heritage. The samples are characterized by high compositional complexity comprising features ranging from micrometer to millimeter scales. The conclusions reached are also relevant to other scientific areas such as biomedical, forensic, or energy harvest.</p>","PeriodicalId":8253,"journal":{"name":"Applied Spectroscopy","volume":" ","pages":"919-932"},"PeriodicalIF":2.2,"publicationDate":"2025-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141878261","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Triplet Network for One-Shot Raman Spectrum Recognition.","authors":"Bo Wang, Pu Zhang, Wei Zhao, Wenzhen Ren, Xiangping Zhu, Ying Jiao, Qi Liao, Zhen Yao","doi":"10.1177/00037028241297180","DOIUrl":"10.1177/00037028241297180","url":null,"abstract":"<p><p>Raman spectroscopy is widely used for material detection due to its specificity, but its application to spectral recognition often faces limitations due to insufficient training data, unlike fields such as image recognition. Traditional machine learning or basic neural networks are commonly used, but they have limited ability to achieve high precision. We have proposed a novel approach that combines the Triplet network (TN) and K-nearest neighbor (KNN) techniques to address this issue. TN maps the Raman spectral sequences to a 128-dimensional Euclidean space to extract features, enabling the features in the new space to more accurately represent the similarities or differences between spectra, and then utilizes the KNN algorithm to perform classification tasks in this feature space. Our method exhibits superior performance in recognizing unknown Raman spectra with minimal training samples per class. We employed a handheld Raman spectrometer with an excitation wavelength of 785 nm to collect the Raman spectra of 36 samples, including 28 safe materials and eight hazardous materials. Using only one spectrum as a support set for each category, the hazardous samples were successfully distinguished from the safe samples with an accuracy of 99.6%. Additionally, our model offers adaptability without requiring exhaustive retraining when adding new prediction classes. In situations with high background fluorescence, the TN performs better in measuring the distance between spectra of the same class than traditional distance measurement methods.</p>","PeriodicalId":8253,"journal":{"name":"Applied Spectroscopy","volume":" ","pages":"997-1007"},"PeriodicalIF":2.2,"publicationDate":"2025-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142799265","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Advertising and Front Matter.","authors":"","doi":"10.1177/00037028251349587","DOIUrl":"https://doi.org/10.1177/00037028251349587","url":null,"abstract":"","PeriodicalId":8253,"journal":{"name":"Applied Spectroscopy","volume":"79 6","pages":"879-882"},"PeriodicalIF":2.2,"publicationDate":"2025-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144257270","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Errata: Azimuth Angle Dependence of Polarized Infrared Spectra of Injection-Molded Polyoxymethylene.","authors":"","doi":"10.1177/00037028251340939","DOIUrl":"10.1177/00037028251340939","url":null,"abstract":"","PeriodicalId":8253,"journal":{"name":"Applied Spectroscopy","volume":" ","pages":"1028-1030"},"PeriodicalIF":2.2,"publicationDate":"2025-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144109591","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Surface-Enhanced Raman Spectroscopy (SERS) Substrates Based on Photonic Crystal Embedded Bi-Metallic Nanoparticles for Leptospiral DNA Detection.","authors":"Anis Athirah Abdul Razak, Liyana Shatar, Aima Ramli, Syara Kassim, Mohd Sabri Mohd Ghazali, Hui Yee Chee, Rozalina Zakaria, Mohd Adzir Mahdi, Fariza Hanim Suhailin","doi":"10.1177/00037028241303780","DOIUrl":"10.1177/00037028241303780","url":null,"abstract":"<p><p>Leptospirosis is an acute bacterial febrile disease affecting humans and animals in many tropical and subtropical countries. This work presents an optimization of surface-enhanced Raman spectroscopy (SERS) substrates to probe vibrational spectroscopic detail from <i>Leptospira</i> deoxyribonucleic acid (DNA). The pathogenic gene of LipL32 was used as a biomarker. The SERS substrates were based on a photonic crystal (PC) structure embedded with bi-metallic gold and silver nanoparticles (PC@AuAg NPs). The localized plasmonic resonance of AuAg NPs was coupled to the Raman modes of the target through SERS interaction. Prior to detection, the AuAg NPs were functionalized with chemical linkers to facilitate specific conjugation between metallic surfaces and DNA biomolecules. The immobilization and hybridization of probe DNA to their complementary target DNA (cDNA) created duplex formation for detection. The configuration was also tested with non-complementary DNA to verify detection specificity. Prominent SERS peaks were recorded, and the characteristic intensity decreased after cDNA hybridization due to less base interaction after complementary pairing. Distinct SERS behavior from the negative control test was also observed in non-complementary interaction. The configuration is highly attractive and can be potentially extended for sensitive and label-free detection of leptospiral DNA, paving the way for alternative diagnosis of leptospirosis.</p>","PeriodicalId":8253,"journal":{"name":"Applied Spectroscopy","volume":" ","pages":"986-996"},"PeriodicalIF":2.2,"publicationDate":"2025-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142833788","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Complex-Valued Chemometrics in Spectroscopy: Classical Least Squares Regression.","authors":"Thomas G Mayerhöfer, Oleksii Ilchenko, Andrii Kutsyk, Jürgen Pop","doi":"10.1177/00037028251343908","DOIUrl":"https://doi.org/10.1177/00037028251343908","url":null,"abstract":"<p><p>We present the first implementation of complex-valued classical least squares (CLS) regression in spectroscopy. Although the results indicate that complex-valued CLS does not outperform methods that utilize only the more suitable part of the complex refractive index spectra, it includes an error detection feature that enables a self-correction mechanism. This mechanism decreases the mean absolute error (MAE) to approximately 26% relative to using only the mid-infrared (MIR) absorption index (<i>k</i>) spectra for CLS, and to about 46% relative to using only the MIR refractive index (<i>n</i>) spectra of benzene-toluene mixtures. For benzene-cyclohexane mixtures, the MAE was reduced to approximately 75% relative to the <i>k</i> spectra and 58% relative to the <i>n</i> spectra. In contrast, for benzene-carbon tetrachloride (CCl₄) mixtures, i.e., a system that exhibits particularly large deviations from Beer's law, no improvement over the <i>n</i> spectra was observed; the <i>n</i>-based MAE was 81% relative to the <i>k</i> spectra. These percentages may further vary based on the complexity of the system, the spectral regions selected for CLS and the corresponding deviations from Beer's approximation.</p>","PeriodicalId":8253,"journal":{"name":"Applied Spectroscopy","volume":" ","pages":"37028251343908"},"PeriodicalIF":2.2,"publicationDate":"2025-05-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144141133","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Quantum Fourier Transform Infrared Spectroscopy: Evaluation, Benchmarking, and Prospects.","authors":"Paul Gattinger, Andreas W Schell, Sven Ramelow, Markus Brandstetter, Ivan Zorin","doi":"10.1177/00037028251340945","DOIUrl":"https://doi.org/10.1177/00037028251340945","url":null,"abstract":"<p><p>Sensing with undetected photons has enabled new, unconventional approaches to Fourier transform infrared spectroscopy (FT-IR). Leveraging properties of non-degenerate entangled photon pairs, mid-infrared (mid-IR) information can be accessed in the near-infrared (near-IR) spectral domain to perform mid-IR spectroscopy with silicon-based detection schemes. Here, we address practical aspects of vibrational spectroscopy with undetected photons using a quantum FT-IR (QFT-IR) implementation. The system operates in the spectral range from around 3000 cm^-1 to 2380 cm^-1 (detection at around 12 500 cm^-1) and possesses only 68 pW of mid-IR probing power for spectroscopic measurements with a power-dependence of the signal-to-noise ratio of 1.5 × 10⁵ mW^-1/2. We evaluate the system's short- and long-term stability and experimentally compare it to a commercial FT-IR instrument using Allan-Werle plots to benchmark our QFT-IR implementation's overall performance and stability. In addition, comparative qualitative spectroscopic measurements of polymer thin films are performed using the QFT-IR spectrometer and a commercial FT-IR with identical resolution and integration times. Our results show under which conditions QFT-IR can practically be competitive or potentially outperform conventional FT-IR technology.</p>","PeriodicalId":8253,"journal":{"name":"Applied Spectroscopy","volume":" ","pages":"37028251340945"},"PeriodicalIF":2.2,"publicationDate":"2025-05-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144109641","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Investigation of Thin Silicone Films on Opaque Solid Surfaces Using Coherent Raman Scattering Imaging.","authors":"Julian Naser, George Sarau, Jan Wrege, Silke Christiansen","doi":"10.1177/00037028251339495","DOIUrl":"10.1177/00037028251339495","url":null,"abstract":"<p><p>The measurement of thin films with a thickness in the nanometer range is challenging because it requires extensive sample preparation, vacuum condition, long measurement times or using test inks that additionally contaminate the surface. The detection of those films is crucial for production processes that rely on a boundary layer to create a proper interface like adhesive bonding, coating, or lithography in various industries like automotive, solar, energy storage and semiconductor manufacturing. Consequently, there is a need for quick, reliable measurement techniques with high sensitivity to ensure the technical cleanliness of the opaque surface. In this paper the feasibility of epi-detection with coherent Raman scattering (CRS) Imaging is investigated on different substrate materials and demonstrated to be a method for fast scanning of large nontransparent surfaces including chemical fingerprinting of the substances atop. Therefore, various samples with low surface energy filmic contaminations from polysiloxanes are produced and investigated with CRS Imaging, a technique mostly applied to biological samples with the novel use demonstrated here for surface contamination monitoring in material sciences.</p>","PeriodicalId":8253,"journal":{"name":"Applied Spectroscopy","volume":" ","pages":"37028251339495"},"PeriodicalIF":2.2,"publicationDate":"2025-05-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144109601","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Multi-Angle Averaging Approach for Measuring the Coating Thickness on Thin Transparent Polymer Films.","authors":"Friederike Münch, Benedikt Hauer, Ingo Breunig, Daniel Carl","doi":"10.1177/00037028251334152","DOIUrl":"https://doi.org/10.1177/00037028251334152","url":null,"abstract":"<p><p>Polymer films with a thickness in the two-digit micrometer range are coated with nanometer-thin oxide layers in roll-to-roll coating systems. The coating improves the properties of the film, such as gas or water permeation. Maintaining a sufficiently large coating thickness is crucial to ensure its barrier function; thus, inline quality control of the thickness is indispensable. For this purpose, we have developed a sensing principle that addresses specific absorption bands of the coating via a reflection measurement in the infrared spectral range. However, for thin and weakly absorbing polymer substrates, light is reflected not only by the coating and the surface of the polymer. Partly it is also transmitted and reflected by the backside of the film, leading to interference effects that significantly affect the measurement signal. As industrial films vary in thickness by several percent and their exact values are unknown, determining the thickness of an oxide coating is hindered. In this paper, we demonstrate an approach for measuring coating thickness on such varying polymer films by averaging the interferences obtained at multiple angles of incidence. Calculations and measurements on industrial film samples indicate the effectiveness of our approach. It produces results with <math><mo>±</mo><mn>2</mn></math> nm precision and <math><mo>±</mo><mn>5</mn></math> nm accuracy for a thickness in the range of 5-100 nm. Furthermore, we discuss a possible implementation of this approach in an inline measurement system by fulfilling its requirements, for example, versatility and compactness.</p>","PeriodicalId":8253,"journal":{"name":"Applied Spectroscopy","volume":" ","pages":"37028251334152"},"PeriodicalIF":2.2,"publicationDate":"2025-05-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144075614","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}