AbstractRaman spectroscopy has become an essential analytical technique across diverse scientific disciplines, from materials science to geology and biology. However, the field has lacked a comprehensive, user-friendly software platform that integrates advanced analysis capabilities with modern computational methods. Here we present RamanLab, a cross-platform desktop application that addresses this critical gap by providing a unified environment for Raman spectrum analysis, database management, machine learning classification, and specialized research applications. RamanLab introduces several innovative features including the Hey-Celestian Classification System for vibrational mode-based mineral classification, advanced battery materials analysis with strain tensor calculations, comprehensive polarization analysis with 3D tensor visualization, and integrated machine learning capabilities. The software’s modular architecture supports both basic spectral analysis and cutting-edge research applications, making it suitable for users ranging from undergraduate students to research professionals. RamanLab represents a significant advancement in Raman spectroscopy software, providing the scientific community with a powerful, accessible tool that bridges the gap between traditional spectral analysis and modern computational methods.Keywords: Raman spectroscopy, spectral analysis, mineral classification, machine learning, polarization analysis, battery materials, cross-platform software1. IntroductionRaman spectroscopy has evolved from a specialized research technique to a mainstream analytical tool used across numerous scientific disciplines. The technique’s non-destructive nature, molecular specificity, and ability to provide detailed structural information make it invaluable for applications ranging from materials characterization to biomedical imaging and geological analysis. However, the rapid advancement of Raman instrumentation has not been matched by corresponding developments in analysis software, creating a significant gap between experimental capabilities and analytical tools.Current Raman analysis software solutions typically fall into two categories: basic commercial packages that offer limited functionality beyond peak identification, and specialized research tools that require extensive programming knowledge. This dichotomy leaves many researchers without access to advanced analysis capabilities, while simultaneously failing to provide the integrated workflow that modern Raman spectroscopy demands.RamanLab was developed to address these limitations by providing a comprehensive, user-friendly platform that integrates traditional spectral analysis with cutting-edge computational methods. The software’s design philosophy emphasizes accessibility without sacrificing analytical rigor, making advanced Raman analysis techniques available to a broader scientific community.The current and stable versions can be found at: https://github.com/aaroncelestian/RamanLab 2. Software Architecture and Design2.1 Cross-Platform Framework and Core DependenciesRamanLab is implemented using PySide6 (Qt6 for Python), providing native cross-platform compatibility across Windows 10+, macOS 10.14+, and modern Linux distributions. The framework leverages Qt6’s mature widget system and robust event-driven architecture to deliver consistent performance across heterogeneous computing environments. The application requires Python 3.8+ (3.9+ recommended) and utilizes a comprehensive scientific computing stack including NumPy (≥1.20.0) for numerical operations, SciPy (≥1.7.0) for advanced mathematical functions, Matplotlib (≥3.5.0) for visualization, and scikit-learn (≥1.0.0) for machine learning capabilities.The dependency management system employs a structured requirements hierarchy: - Core Dependencies : PySide6, NumPy, SciPy, Matplotlib for fundamental operations - Analysis Libraries : scikit-learn, pandas, lmfit for advanced analysis - Specialized Modules : pymatgen (optional for crystallographic calculations), networkx for graph-based analysis - Performance Libraries : numba for JIT compilation of computationally intensive functions.2.2 Modular Architecture and Component OrganizationThe software architecture follows a modular design pattern with clear separation of concerns:

Aaron J. Celestian

and 7 more

AbstractThe Getty Museum recently acquired the Borghese-Windsor Cabinet (Figure \ref{620486}), a piece of furniture extensively decorated with agate, lapis lazuli, and other semi-precious stones.  The cabinet is thought to have been built around 1620 for Camillo Borghese (later Pope Paul V).  The Sixtus Cabinet, built around 1585 for Pope Sixtus V (born Felice Peretti di Montalto), is of similar design to the Borghese-Windsor and also ornately decorated with gemstones.  Although there are similarities in gemstones between the two cabinets, the Sixtus and Borghese-Windsor cabinets vary in their agate content.  It was traditionally thought that all agate gemstones acquired during the 16th and 17th centuries were sourced from the Nahe River Valley near Idar-Oberstein, Germany.  It is known that Brazilian agate began to be imported into Germany by the 1800s, but it is possible that some was imported in the 18th century or earlier.  A primary research goal was to determine if the agates in the Borghese-Windsor Cabinet are of single origin, or if they have more than one geologic provenance. Agates are made of SiO2, mostly as the mineral quartz, but also as metastable moganite.  Both quartz and moganite will crystallize together as the agate forms, but moganite is not stable at Earth's surface and will convert to quartz over tens of millions of years \cite{Moxon_2004,Peter_J_Heaney_1995,G_slason_1997}, thus relatively older agate contains less moganite.  Agate from the Idar-Oberstein is Permian in age (around 280 million years old), while agate from Rio Grande do Sul of Brazil generally formed during the Cretaceous (around 120 million years old).  It is thought that Rio Grande do Sul would have been a primary source of material exported to Europe because it is one of Brazil's oldest and largest agate gemstone producers.  Since Cretaceous agate from Brazil is many millions of years younger than Permian agate from Germany, the quartz to moganite ratios between the two localities should be quite different.  The agate gemstones of the Borghese-Windsor Cabinet cannot be removed for detailed Raman mapping experiments.    Because of this, we first analyzed multiple agate specimens from the collections of the Natural History Museum of Los Angeles (NHMLA) and the Smithsonian Institution National Museum of Natural History (NMNH) using three different techniques: Raman mapping, XRF mapping, and hyperspectral imaging. Raman spectroscopy provides an easy method to distinguish the relative quartz:moganite ratios and XRF analysis provides a measure of bulk geochemistry in agates.  Maps have advantages over line scans and point analysis in that they give a better representation of the mineral content, can be used to exclude trace mineral impurities, and yield better counting statistics and averaging.   Hyperspectral imaging provides a range of optical data from IR through UV wavelengths.   

Scott M. Perl

and 3 more

Introduction & Motivation Indications of extant or extinct life in the Martian shallow subsurface can be preserved alongside the evaporitic mineral record within sites where dried ancient lake systems are observed. Biological chemical markers (biomarkers) lose molecular stability over time, and detections of these over geologic time present challenges to biogenic validation. Agnostic biomarkers and the preservation of those in-situ molecules can be aided by biological feedback to ecological stresses that have been interpreted throughout the late Noachian/early Hesperian \cite{Ehlmann_2014,Murchie_2009}. Global desiccation and surface wide UV exposure are the major obstacles to in-situ biological preservation in the shallow crust \cite{Cockell_2000}. Burial of sedimentary material from early Hesperian aqueous sites can provide significant protection from these damaging effects. The purpose of this paper is to discuss the biological feedback from microbial communities preserved within Martian analogue mineralogy. Furthermore, we explore how biosignature preservation pathways can outlast the original biology in slow-changing evaporite mineral records. Geobiological Preservation & TerrestrialBiological Adaptation: Our continued focus is evaporating and dried terrestrial lake beds \cite{Baxter_2018} since that has proven to be ideal for modern and older biogenic preservation (Perl in prep. 2019). Mineral-microbe interactions can produce nutrients and sustained μm-scale environments where nutrient cycling and metabolic processes continue to produce useful proteins that combat ecological stresses found in measured OTUs from amplification of 16S rRNA (Figure \ref{461273}). Stated differently, molecular adaptations from surviving bacteria allow for later generations to better utilize their environments thereby showing significant similarities between ancient and younger prokaryotes \cite{Maughan_2002}. On Earth these similarities can yield to difficulty between relative age dating of bacteria and ruling out “modern” contamination of older mineral samples. Sedimentological relative dating of minerals can greatly assist with regard to preservation of biological material. However continued metabolic processes in preserved settings will lead to taxa differences (via neighbor joining clustering \cite{Saitou1987} when compared to the non-preserved environment. Hence, the need for proper  baseline environmental controls and understanding of contamination either from younger fluids or rock and mineral fracture. Early Peptide ChainsIf an independent origin of life on Mars and accompanying evolution pathways existed, the earliest evolved simple polypeptides may not have had the capacity for adaptation in the timeframe of climate change on Mars. Biochemically though, the very existence of these polypeptides may have been enough to provide feedback to ecological stresses. The timelines of C,H,O,N,P,S, a solvent (water), and environmental conditions overlapping would be the indicator of the duration of habitability. This duration would parallel the adaptability of organisms and the synthesis of more complex peptide chains leading to a greater ability to adapt to the changing Martian surface over geologic time.