noBS is an international community initiative dedicated to advancing structural analysis and raw data sharing in natural product chemistry. It brings together NP chemists, NMR specialists, cheminformaticians, and repository developers around a shared goal: making the description of NP structures rigorous, reproducible, and digital — backed by openly shared raw spectral data.
The acronym noBS — Natural prOducts Bio data Sharing is the working name across our workshops, publications, and portal. As the Initiative moves toward formal incorporation, the community continues to discuss whether a different name would better convey the mission externally; for now, noBS remains the recognised label.
Three concrete pain points in NP literature today:
Lost information in published spectra – Multiplets routinely reported as “m” obscure analysable structure; full multiplicity descriptions (e.g., dddd, ddqd) are achievable and informative but rarely printed.
Inconsistent atom numbering – The same molecule appears with different numbering in different publications, frustrating data reuse, dereplication, and AI training.
Raw data trapped on lab drives – Despite growing mandates, raw NMR/MS data are still routinely missing from publications, blocking re-analysis, dereplication, and verification.
noBS exists to address these together — through tools, training, repositories, and a portal that ties them into a usable workflow.
The core team brings together NP scientists and tool developers from Europe, the Americas, and Asia, with active leadership from groups at Friedrich Schiller University Jena (NFDI4Chem / nmrXiv), University of Geneva, University of Illinois Chicago, NMR Solutions (CT/QMSA), Université Paris-Saclay, University of Athens, UNCG, USP, and partner institutions in South Korea, France, and beyond. The Initiative is open and growing — regional ambassadors are being established to broaden engagement.
The current ecosystem ties together several open or community-accessible tools, each filling a specific role:
MassBank, GNPS / GNPS2 — community resources for the MS side of NP analysis
NMRium — open-source web-based NMR viewer (nmrium.org) for processing and assigning spectra in the browser
CT (Cosmic Truth) — quantum-mechanical spectral analysis software from NMR Solutions (ct.nmrsolutions.io) that produces HiFSA profiles and ACS-style tables
nmrXiv — open NMR data repository (nmrxiv.org), part of NFDI4Chem; accepts raw vendor data, integrates NMRium for in-browser inspection, and assigns DOIs at four levels (project, study, dataset, spectrum)
COCONUT / LOTUS / OctochemDB — structural and taxonomic NP databases at naturalproducts.net for context, lookup, and standardisation
A web hub under development at nobs.naturalproducts.net (with the dedicated domain nobsportal.org also reserved). Its purpose is to be the single entry point for NP scientists to:
Discover existing NP data through linked repositories
Access tutorials, videos, and guidance on the noBS workflow
Submit structures and raw data for deposition (via integration with nmrXiv, Zenodo, MassBank)
Obtain DOIs for fully interpreted spectroscopic datasets
A first staged version is in active development. Stage 1 (documentation, workflow integration between NMRium and CT, publishing buttons to nmrXiv and Zenodo) is the current focus; later stages add nanopublication paths and structural verification (CT/HiFSA + CSEARCH-style cross-checking). Progress is reported at our monthly meetings and at major conferences — the next major milestone is the Reims 2026 booth and workshop (Monday 31 August 2026, 18:00–19:00).
noBS does not replace existing repositories — it connects them. Raw NMR data flow to nmrXiv, MS data to MassBank/GNPS, structures and taxonomy live in COCONUT/LOTUS, and general-purpose deposits use Zenodo. The Portal’s role is to make these connections coherent for a working NP scientist and to ensure that an interpreted dataset (HiFSA profile + structure + raw data) can be deposited and cited as a single citable object.
nmrXiv is the recommended NMR repository within the noBS workflow. It accepts raw Bruker, JEOL, and JCAMP-DX files directly, integrates an embedded NMRium viewer, and mints DOIs at multiple levels. It is funded through NFDI4Chem and intended for long-term preservation.
MS → MassBank or GNPS / GNPS2
Mixed NP studies (NMR + MS + structure) → deposit each data type to its specialist repository and cross-link via DOIs; this is current best practice
Anything that doesn’t fit elsewhere → Zenodo, with a DOI
For a typical NP paper with 10–30 spectra, a first-time nmrXiv deposition takes an afternoon; subsequent ones are faster as you reuse project templates. The nmrXiv tutorial How to deposit NMR data in nmrXiv 101 (Demo by Chandu & Chris, March 2026) walks through the full process and is linked from the noBS Portal.
Yes. nmrXiv supports embargoed deposition: you upload, share a private reviewer link with the journal, and the dataset becomes public on a date you set (typically the publication date). Starting deposition early means the DOI is ready for inclusion in your manuscript.
Yes. Each deposition receives a citable DOI linked to your ORCID. nmrXiv supports DOI versioning, so updates do not break existing citations. Citing your own datasets in your papers — and encouraging co-authors to do the same — is the most direct way to build dataset citation as a recognised research output.
Because consistent numbering is the bridge between a structure, its NMR parameters, and any downstream re-use. A HiFSA profile is only fully reusable if every chemical shift and coupling can be traced back unambiguously to a specific atom or spin particle in a specific molecule. Today, numbering varies from paper to paper, breaking that link.
A working group (Petrus, Luc, Matthias, Jean-Luc, Maria, Nick) is developing a two-step solution: (1) atoms are numbered in NMRium and exported as MOL files with explicit hydrogens; (2) CT then defines the spin system and produces a HiFSA profile that preserves both atom numbering and Pople-style spin-particle designators. A reference repository of consistently numbered NP structures is being built (~60 SMILES contributed so far, with sugars and glycosides next).
A Perspectives article on atom numbering for NPs has been proposed for Journal of Natural Products. Until that is published, the best entry points are the recordings of the relevant noBS eWorkshops on the noBS webpage.
Free, open online events showcasing noBS tools and workflows, typically running 90 minutes with live Q&A. Past and upcoming workshops include:
Recordings of past workshops are posted on the noBS webpage and on YouTube.
Yes — most immediately, GA Reims 2026 (booth and 1-hour workshop on Monday 31 August, 18:00–19:00). The session covers real-world digital workflows, excellence in structural reporting, and noBS Portal progress, with model molecules (e.g., strychnine) demonstrated end-to-end. Booth presence by core team members; details closer to the date.
Join the noBS mailing list — sign-up is available on the noBS webpage. The list is moderated and used for workshop announcements, portal updates, and community calls; replies go to the moderators rather than broadcasting to all subscribers.
Yes, and we actively want this. The Initiative is establishing a layered structure:
If you’d like to be a regional ambassador, contribute a proof-of-concept case (e.g., a fully numbered, HiFSA-profiled NP from your lab), or help with a specific topic, please get in touch.
A noBS-affiliated publication channel — provisionally referred to as “the noBS Journal” — is under active discussion. The aim is an open-access venue tightly integrated with raw data deposition and HiFSA profiling, so that publishing a structure and publishing the underlying analysable data become a single act. The community input gathered through the questionnaire is shaping the design.
The plan is to incorporate as a Swiss non-profit association (Verein), giving the Initiative legal standing for funding applications, partnerships with publishers and societies, and long-term governance. This work is being led by Jean-Luc Wolfender and Guido Pauli, with a target funding application to EOSC in mid-2026.
noBS works in coordination with established bodies rather than in competition with them. Active or planned interfaces include IUPAC (FAIRSpec, Cheminformatics Data Standards), NFDI4Chem, the Research Data Alliance Chemistry Interest Group, GA, ASP, AFERP, and the Metabolomics Society. The intent is consensus-building across these communities, not a parallel rulebook.
Web — nobs.naturalproducts.net
Email — info@nmrxiv.org
Mailing list — nobs-support@listserv.uni-jena.de
FAQ contributions — chandu.nainala@uni-jena.de