Related papers: Assessing the Performance of 1D-Convolution Neural…
Recently, the combination of robust one-dimensional convolutional neural networks (1-D CNNs) and Raman spectroscopy has shown great promise in rapid identification of unknown substances with good accuracy. Using this technique, researchers…
Convolutional neural networks (CNNs) are widely used for image recognition and text analysis, and have been suggested for application on one-dimensional data as a way to reduce the need for pre-processing steps. Pre-processing is an…
Raman spectroscopy is a powerful analytical tool with applications ranging from quality control to cutting edge biomedical research. One particular area which has seen tremendous advances in the past decade is the development of powerful…
Machine and deep learning algorithms have increasingly been applied to solve problems in various areas of knowledge. Among these areas, Chemometrics has been benefited from the application of these algorithms in spectral data analysis.…
In chemical processing and bioprocessing, conventional online sensors are limited to measure only basic process variables like pressure and temperature, pH, dissolved O and CO$_2$ and viable cell density (VCD). The concentration of other…
Although Raman spectroscopy is widely used for the investigation of biomedical samples and has a high potential for use in clinical applications, it is not common in clinical routines. One of the factors that obstruct the integration of…
Raman spectra obtained in real world applications are often a noisy combination of several spectra of various substances in a tested sample. Unmixing such spectra into individual components corresponding to each of the substances is of…
Raman spectroscopy is widely used across scientific domains to characterize the chemical composition of samples in a non-destructive, label-free manner. Many applications entail the unmixing of signals from mixtures of molecular species to…
The rapid and accurate detection of biochemical compositions in fish is a crucial real-world task that facilitates optimal utilization and extraction of high-value products in the seafood industry. Raman spectroscopy provides a promising…
Raman spectroscopy provides a vibrational profile of the molecules and thus can be used to uniquely identify different kind of materials. This sort of fingerprinting molecules has thus led to widespread application of Raman spectrum in…
Raman spectroscopy is a promising technique used for noninvasive analysis of samples in various fields of application due to its ability for fingerprint probing of samples at the molecular level. Chemometrics methods are widely used…
Autonomous Raman instruments on Mars rovers, deep-sea landers, and field robots must interpret raw spectra distorted by fluorescence baselines, peak shifts, and limited ground-truth labels. Using curated subsets of the RRUFF database, we…
The extensive use of pesticides and synthetic dyes poses critical threats to food safety, human health, and environmental sustainability, necessitating rapid and reliable detection methods. Raman spectroscopy offers molecularly specific…
Complex organic molecules (COMs) are observed to be abundant in various astrophysical environments, in particular toward star forming regions they are observed both toward protostellar envelopes as well as shocked regions. Emission spectrum…
Radiomics is a rapidly growing field that deals with modeling the textural information present in the different tissues of interest for clinical decision support. However, the process of generating radiomic images is computationally very…
Deep learning methods are used on spectroscopic data to predict drug content in tablets from near infrared (NIR) spectra. Using convolutional neural networks (CNNs), features are ex- tracted from the spectroscopic data. Extended…
Motivation: A Chemical Reaction Network (CRN) is a set of chemical reactions, which can be very complex and difficult to analyze. Indeed, dynamical properties of CRNs can be described by a set of non-linear differential equations that…
Machine learning methods have found many applications in Raman spectroscopy, especially for the identification of chemical species. However, almost all of these methods require non-trivial preprocessing such as baseline correction and/or…
Deep learning classifiers for Raman spectroscopy are increasingly reported to outperform classical chemometric approaches. However their evaluations are often conducted in isolation or compared against traditional machine learning methods…
We present SynRXN, a unified benchmarking framework and open-data resource for computer-aided synthesis planning (CASP). SynRXN decomposes end-to-end synthesis planning into five task families, covering reaction rebalancing, atom-to-atom…