Machine learning-assisted single-cell Raman fingerprinting for in situ and nondestructive classification of prokaryotes.
Ontology highlight
ABSTRACT:
SUBMITTER: Kanno N
PROVIDER: S-EPMC8397914 | biostudies-literature |
REPOSITORIES: biostudies-literature
Similar Datasets
Project description:A combined experimental and theoretical approach, consisting of lattice phonon Raman spectroscopy and density functional theory (DFT) calculations, is proposed as a tool for lattice dynamics characterization and polymorph phase identification. To illustrate the reliability of the method, the lattice phonon Raman spectra of two polymorphs of the molecule 2,7-dioctyloxy[1]benzothieno[3,2-b]benzothiophene are investigated. We show that DFT calculations of the lattice vibrations based on the known crystal structures, including many-body dispersion van der Waals (MBD-vdW) corrections, predict experimental data within an accuracy of ?5 cm-1 (?0.6 meV). Due to the high accuracy of the simulations, they can be used to unambiguously identify different polymorphs and to characterize the nature of the lattice vibrations and their relationship to the structural properties. More generally, this work implies that DFT-MBD-vdW is a promising method to describe also other physical properties that depend on lattice dynamics like charge transport.
| S-EPMC5545759 | biostudies-literature
Project description:Infrared spectroscopy is a powerful technique for probing the molecular profiles of complex biofluids, offering a promising avenue for high-throughput in vitro diagnostics. While several studies showcased its potential in detecting health conditions, a large-scale analysis of a naturally heterogeneous potential patient population has not been attempted. Using a population-based cohort, here we analyze 5,184 blood plasma samples from 3,169 individuals using Fourier transform infrared (FTIR) spectroscopy. Applying a multi-task classification to distinguish between dyslipidemia, hypertension, prediabetes, type 2 diabetes, and healthy states, we find that the approach can accurately single out healthy individuals and characterize chronic multimorbid states. We further identify the capacity to forecast the development of metabolic syndrome years in advance of onset. Dataset-independent testing confirms the robustness of infrared signatures against variations in sample handling, storage time, and measurement regimes. This study provides the framework that establishes infrared molecular fingerprinting as an efficient modality for populational health diagnostics.
| S-EPMC11293328 | biostudies-literature
Project description:The brain consists of organized ensembles of cells that exhibit distinct morphologies, cellular connectivity, and dynamic biochemistries that control the executive functions of an organism. However, the relationships between chemical heterogeneity, cell function, and phenotype are not always understood. Recent advancements in matrix-assisted laser desorption/ionization mass spectrometry have enabled the high-throughput, multiplexed chemical analysis of single cells, capable of resolving hundreds of molecules in each mass spectrum. We developed a machine learning workflow to classify single cells according to their mass spectra based on cell groups of interest (GOI), e.g., neurons vs astrocytes. Three data sets from various cell groups were acquired on three different mass spectrometer platforms representing thousands of individual cell spectra that were collected and used to validate the single cell classification workflow. The trained models achieved >80% classification accuracy and were subjected to the recently developed instance-based model interpretation framework, SHapley Additive exPlanations (SHAP), which locally assigns feature importance for each single-cell spectrum. SHAP values were used for both local and global interpretations of our data sets, preserving the chemical heterogeneity uncovered by the single-cell analysis while offering the ability to perform supervised analysis. The top contributing mass features to each of the GOI were ranked and selected using mean absolute SHAP values, highlighting the features that are specific to the defined GOI. Our approach provides insight into discriminating the chemical profiles of the single cells through interpretable machine learning, facilitating downstream analysis and validation.
| S-EPMC7374983 | biostudies-literature
Project description:Single-particle tracking (SPT) is a key tool for quantitative analysis of dynamic biological processes and has provided unprecedented insights into a wide range of systems such as receptor localization, enzyme propulsion, bacteria motility, and drug nanocarrier delivery. The inherently complex diffusion in such biological systems can vary drastically both in time and across systems, consequently imposing considerable analytical challenges, and currently requires an a priori knowledge of the system. Here we introduce a method for SPT data analysis, processing, and classification, which we term "diffusional fingerprinting." This method allows for dissecting the features that underlie diffusional behavior and establishing molecular identity, regardless of the underlying diffusion type. The method operates by isolating 17 descriptive features for each observed motion trajectory and generating a diffusional map of all features for each type of particle. Precise classification of the diffusing particle identity is then obtained by training a simple logistic regression model. A linear discriminant analysis generates a feature ranking that outputs the main differences among diffusional features, providing key mechanistic insights. Fingerprinting operates by both training on and predicting experimental data, without the need for pretraining on simulated data. We found this approach to work across a wide range of simulated and experimentally diverse systems, such as tracked lipases on fat substrates, transcription factors diffusing in cells, and nanoparticles diffusing in mucus. This flexibility ultimately supports diffusional fingerprinting's utility as a universal paradigm for SPT diffusional analysis and prediction.
| S-EPMC8346862 | biostudies-literature
Project description:Surface-enhanced Raman spectroscopy (SERS) is a powerful tool for molecule identification. However, profiling complex samples remains a challenge because SERS peaks are likely to overlap, confounding features when multiple analytes are present in a single sample. In addition, SERS often suffers from high variability in signal enhancement due to nonuniform SERS substrate. The machine learning classification techniques widely used for facial recognition are excellent tools to overcome the complexity of SERS data interpretation. Herein, we reported a sensor for classifying coffee beverages by integrating SERS, feature extractions, and machine learning classifiers. A versatile and low-cost SERS substrate, called nanopaper, was used to enhance Raman signals of dilute compounds in coffee beverages. Two classic multivariate analysis techniques, Principal Component Analysis (PCA) and Discriminant Analysis of Principal Components (DAPC), were used to extract the significant spectral features, and the performance of various machine learning classifiers was evaluated. The combination of DAPC with Support Vector Machine (SVM) or K-Nearest Neighbor (KNN) shows the best performance for classifying coffee beverages. This user-friendly and versatile sensor has the potential to be a practical quality-control tool for the food industry.
| S-EPMC9983029 | biostudies-literature
Project description:Surface-enhanced Raman scattering (SERS) is a powerful technique for sensitive label-free analysis of chemical and biological samples. While much recent work has established sophisticated automation routines using machine learning and related artificial intelligence methods, these efforts have largely focused on downstream processing (e.g., classification tasks) of previously collected data. While fully automated analysis pipelines are desirable, current progress is limited by cumbersome and manually intensive sample preparation and data collection steps. Specifically, a typical lab-scale SERS experiment requires the user to evaluate the quality and reliability of the measurement (i.e., the spectra) as the data are being collected. This need for expert user-intuition is a major bottleneck that limits applicability of SERS-based diagnostics for point-of-care clinical applications, where trained spectroscopists are likely unavailable. While application-agnostic numerical approaches (e.g., signal-to-noise thresholding) are useful, there is an urgent need to develop algorithms that leverage expert user intuition and domain knowledge to simplify and accelerate data collection steps. To address this challenge, in this work, we introduce a machine learning-assisted method at the acquisition stage. We tested six common algorithms to measure best performance in the context of spectral quality judgment. For adoption into future automation platforms, we developed an open-source python package tailored for rapid expert user annotation to train machine learning algorithms. We expect that this new approach to use machine learning to assist in data acquisition can serve as a useful building block for point-of-care SERS diagnostic platforms.
| S-EPMC8880398 | biostudies-literature
Project description:Wildfires are an increasing problem worldwide, with their number and intensity predicted to rise due to climate change. When fires occur close to vineyards, this can result in grapevine smoke contamination and, subsequently, the development of smoke taint in wine. Currently, there are no in-field detection systems that growers can use to assess whether their grapevines have been contaminated by smoke. This study evaluated the use of near-infrared (NIR) spectroscopy as a chemical fingerprinting tool, coupled with machine learning, to create a rapid, non-destructive in-field detection system for assessing grapevine smoke contamination. Two artificial neural network models were developed using grapevine leaf spectra (Model 1) and grape spectra (Model 2) as inputs, and smoke treatments as targets. Both models displayed high overall accuracies in classifying the spectral readings according to the smoking treatments (Model 1: 98.00%; Model 2: 97.40%). Ultraviolet to visible spectroscopy was also used to assess the physiological performance and senescence of leaves, and the degree of ripening and anthocyanin content of grapes. The results showed that chemical fingerprinting and machine learning might offer a rapid, in-field detection system for grapevine smoke contamination that will enable growers to make timely decisions following a bushfire event, e.g., avoiding harvest of heavily contaminated grapes for winemaking or assisting with a sample collection of grapes for chemical analysis of smoke taint markers.
| S-EPMC7571113 | biostudies-literature
Project description:MotivationIn a predictive modeling setting, if sufficient details of the system behavior are known, one can build and use a simulation for making predictions. When sufficient system details are not known, one typically turns to machine learning, which builds a black-box model of the system using a large dataset of input sample features and outputs. We consider a setting which is between these two extremes: some details of the system mechanics are known but not enough for creating simulations that can be used to make high quality predictions. In this context we propose using approximate simulations to build a kernel for use in kernelized machine learning methods, such as support vector machines. The results of multiple simulations (under various uncertainty scenarios) are used to compute similarity measures between every pair of samples: sample pairs are given a high similarity score if they behave similarly under a wide range of simulation parameters. These similarity values, rather than the original high dimensional feature data, are used to build the kernel.ResultsWe demonstrate and explore the simulation-based kernel (SimKern) concept using four synthetic complex systems-three biologically inspired models and one network flow optimization model. We show that, when the number of training samples is small compared to the number of features, the SimKern approach dominates over no-prior-knowledge methods. This approach should be applicable in all disciplines where predictive models are sought and informative yet approximate simulations are available.Availability and implementationThe Python SimKern software, the demonstration models (in MATLAB, R), and the datasets are available at https://github.com/davidcraft/SimKern.Supplementary informationSupplementary data are available at Bioinformatics online.
| S-EPMC6792064 | biostudies-literature
Project description:Bacterial endotoxin, a major component of the Gram-negative bacterial outer membrane leaflet, is a lipopolysaccharide shed from bacteria during their growth and infection and can be utilized as a biomarker for bacterial detection. Here, the surface enhanced Raman scattering (SERS) spectra of eleven bacterial endotoxins with an average detection amount of 8.75 pg per measurement have been obtained based on silver nanorod array substrates, and the characteristic SERS peaks have been identified. With appropriate spectral pre-processing procedures, different classical machine learning algorithms, including support vector machine, k-nearest neighbor, random forest, etc., and a modified deep learning algorithm, RamanNet, have been applied to differentiate and classify these endotoxins. It has been found that most conventional machine learning algorithms can attain a differentiation accuracy of >99%, while RamanNet can achieve 100% accuracy. Such an approach has the potential for precise classification of endotoxins and could be used for rapid medical diagnoses and therapeutic decisions for pathogenic infections.
| S-EPMC9575096 | biostudies-literature
Project description:The worldwide increase of antimicrobial resistance (AMR) is a serious threat to human health. To avert the spread of AMR, fast reliable diagnostics tools that facilitate optimal antibiotic stewardship are an unmet need. In this regard, Raman spectroscopy promises rapid label- and culture-free identification and antimicrobial susceptibility testing (AST) in a single step. However, even though many Raman-based bacteria-identification and AST studies have demonstrated impressive results, some shortcomings must be addressed. To bridge the gap between proof-of-concept studies and clinical application, we have developed machine learning techniques in combination with a novel data-augmentation algorithm, for fast identification of minimally prepared bacteria phenotypes and the distinctions of methicillin-resistant (MR) from methicillin-susceptible (MS) bacteria. For this we have implemented a spectral transformer model for hyper-spectral Raman images of bacteria. We show that our model outperforms the standard convolutional neural network models on a multitude of classification problems, both in terms of accuracy and in terms of training time. We attain more than 96% classification accuracy on a dataset consisting of 15 different classes and 95.6% classification accuracy for six MR-MS bacteria species. More importantly, our results are obtained using only fast and easy-to-produce training and test data.
| S-EPMC9524333 | biostudies-literature