Computational Chemometrics Researcher

, India **Job Family Group:** Research and Development **Worker Type:** Regular **Posting Start Date:** June 3, 2026 **Business Unit:** Projects and Technology **Experience Level:** Experienced Professionals **Job Description:** **What’s the role** The Chemometrics \& Digital Chemistry team develops and deploys advanced statistical and computational approaches to convert complex chemical and process data into actionable insights. Leveraging multivariate and Bayesian methods, chemometrics, and physics\- and chemistry\-informed AI, all integrated with first\-principles understanding, the team enables operational excellence and drives innovation across Integrated Gas (LNG and GTL), Downstream, and Renewables \& Energy Solutions (LCG, LCF, and CO₂ abatement). The Computational Chemometrician is an individual technical contributor and subject\-matter expert who applies advanced analytics and modeling techniques to extract value from high\-dimensional datasets, including chemical, physical, and process data. Operating at the interface of mathematics, statistics, engineering, chemistry and digital technologies, the role supports improved understanding, optimization, and control of complex industrial and energy systems. In this role, you will develop and implement chemometric, statistical, and machine learning models, including physics\- and chemistry\-informed AI solutions, embedded within scalable digital workflows. These solutions enable process understanding, monitoring, and optimization, as well as quality control, predictive maintenance, and R\&D innovation. You will work with diverse data sources, such as sensor data, engineering signals, spectroscopy, and chromatography, and translate analytical outputs into clear, actionable insights for scientists, engineers, and business stakeholders. **What you’ll be doing** * Design, develop, and implement advanced chemometric and hybrid modeling frameworks for chemical and process systems, including statistical latent\-variable\-based methods, Bayesian statistical learning, physics\- and chemically\-informed machine learning approaches, spectral and chromatographic modeling, and uncertainty quantification. * Define and guide methodological strategy by selecting appropriate modeling approaches, ranging from classical chemometrics and statistics to modern AI and mechanistic models, ensuring an optimal balance between interpretability, robustness, and predictive performance in complex chemical environments. * Collaborate closely with chemists, process engineers, and domain experts to translate physicochemical behavior, operating regimes, and sources of variability into structured analytical problems and computational solutions. * Develop robust, scalable, and deployable models capable of handling noisy, sparse, and biased datasets, ensuring stability and reliability across varying operating conditions and enabling application in real\-time or near\-real\-time environments. * Ensure model credibility through rigorous validation against experimental, simulated, and operational data, maintaining consistency with chemical and physical scientific principles, incorporating constraints, quantifying uncertainty, and preserving interpretability. * Apply chemometric and statistical methods to enhance process understanding by identifying drivers of variability, detecting anomalies, performing root\-cause analysis, and supporting process monitoring, control, optimization, and scale\-up activities. * Drive innovation in AI\-enabled data analysis by exploring and applying advanced techniques such as deep learning for spectroscopy, manifold learning, probabilistic modeling, and physics\-informed or chemistry\-constraint\-guided machine learning tailored to chemical systems. * Contribute to scientific leadership and organizational knowledge by publishing research, developing intellectual property, and supporting internal knowledge\-sharing initiatives to strengthen capabilities in digital chemistry and advanced analytics. **What you bring** * PhD in Applied Statistics, Data Science, Chemometrics, Mathematics, and/or Engineering, with experience in large\-scale parameterization and process data modeling and optimization. * Preference for candidates with strong AI expertise and hands\-on experience in advanced areas such as reinforcement learning, GANs, meta\-learning, active learning, and generative AI, applied to industrial process modeling and optimization. * Proven experience in deterministic and stochastic optimization. * Experience in analytical chemistry techniques in chromatography and spectroscopy, with strong expertise in applying chemometric and multivariate statistical methods to analytical chemical data for modelling, prediction and energy system monitoring purposes. * Knowledge of design of experiments, general linear modeling, multivariate analysis, statistical modeling, and/or time series analysis is advantageous. * Demonstrated strong problem\-solving skills, with the ability to work both independently and collaboratively within a team environment. * Excellent communication skills, with a proven ability to clearly convey complex technical concepts to diverse audiences. * Significant experience and a strong track record of delivering strategic business impact through R\&D and consultancy projects. * Comfortable operating in multidisciplinary environments, spanning from early\-stage research through to deployment and implementation. * Familiarity with scientific computing environments, and experience with cloud\-based platforms and workflows, is considered an advantage. * Demonstrated track record of publications in chemometrics, applied statistics, and AI methods applied to process data modeling and optimization. **What we offer** You bring your skills and experience to Shell and in return you work with talented, committed people on one of the most important challenges facing our planet. You’ll have the opportunity to develop the skills you need to grow in an environment where we value honesty, integrity, and respect for one another. You’ll be able to balance your priorities as you become the best version of yourself. * Progress as a person as we work on the energy transition together. * Continuously grow the transferable skills you need to get ahead. * Work at the forefront of technology, trends, and practices. * Collaborate with experienced colleagues with unique expertise. * Achieve your balance in a values\-led culture that encourages you to be the best version of yourself. * Join an organisation working to become one of the most diverse and inclusive in the world. We strongly encourage applicants of all genders, ages, ethnicities, cultures, abilities, sexual orientation, and life experiences to apply. * Grow as you progress through diverse career opportunities in national and * international teams. * Gain access to a wide range of training and development programmes. * **An Inclusive \& Progressive Place to Work** * To power progress together, we need to attract and develop the brightest minds and make sure every voice is heard. Here are just some of the ways we’re nurturing an inclusive environment – one where you can express your ideas, extend your skills, and reach your potential. * We’re creating a space where people with disabilities can excel through transparent recruitment process, workplace adjustments and ongoing support in their roles. Feel free to let us know about your circumstances when you apply, and we’ll take it from there. * We’re closing the gender gap – whether that’s through action on…