The 8 Data Families

Every sample in IsoFind is accompanied by data organized into eight distinct families. This structure is not an arbitrary organizational choice: it reflects the different realities of isotopic and forensic geochemistry work, each with its own sources, formats, and quality control rules. Understanding how IsoFind distributes information across these eight views is the first key to using it effectively.

The Eight Sample Views

The IsoFind project interface presents each sample under eight tabs accessible at the top of the record. Switching between views is handled on the front-end via the switchSampleView(view) function, which activates the corresponding view and triggers its data loading.

Isotopes (analytics)

The Isotopes view aggregates measured isotopic ratios: δ¹³C, δ¹⁵N, δ³⁴S, δ¹⁸O, δ²H, δ¹²³Sb, δ⁸⁷Sr, and other supported systems. Each measurement includes its ratio as a string (e.g., 13C/12C), its standard notation (e.g., δ-13C), its reference scale (VPDB, VSMOW, AIR, etc.), uncertainty, and the method that produced the measurement.

This view is the historical core of IsoFind. It feeds all downstream modules: maps, 3D visualization, Nexus matching, and reports. A sample record without isotope data is flagged as incomplete by the Quality view.

Methods (methods)

The Methods view describes the analytical traceability of measurements: instrument used, reference standard, analyzed matrix, extraction protocol, and reporting laboratory. This family exists because two seemingly identical measurements on the same sample may come from different methods and carry distinct uncertainties and biases. Rigorous interpretation requires distinguishing them.

Purification (purification)

The Purification view tracks the sample preparation workflow prior to analysis. It utilizes four standardized stages that cover most laboratory paths, with local persistence via the isofind_workflow_stages key.

Each sample also carries a purification yield, displayed as a qualitative badge: Excellent, Good, Fair, Low, Contamination, or Not Entered. This yield influences the confidence placed in downstream isotopic measurements: a low yield may signal parasitic fractionation during purification, which biases the final δ value.

Notes (notes)

The Notes view is the only entirely free-form space in the samples module. It allows for the storage of contextual observations that do not fit into other views: unusual sampling conditions, field remarks, internal reminders, or links to other projects. Notes are timestamped, and multiple notes can be stored per sample.

Standard practice is to record anything a colleague would need to know to reproduce, challenge, or extend the work. A well-maintained notes section ensures a project remains transmissible years after its completion—essential in a forensic context where a case may resurface long after its initial conclusion.

Quality (quality)

The Quality view is automatically generated: it stores no data of its own but scans other families and flags anomalies. Five categories of issues are detected.

Each detected issue is accompanied by a "Fix" button that directly opens the appropriate form. The Quality view also allows for hiding a flagged sample (local persistence via isofind_quality_ignored_samples) when the issue is known and accepted.

Geochemistry (geochem)

The Geochemistry view consolidates measured elemental concentrations: majors (Ca, Mg, Na, K, Fe, Mn, Al, Si), traces (As, Sb, Pb, Cd, Cr, U, Se...), oxides, and classic ratios. Each measurement includes the element, value, native unit, normalized value in mg/kg, uncertainty, and method used. Data is entered manually, imported via CSV, or generated by a catalog re-analysis.

This view is distinct from the Molecules view: inorganics (majors, traces, oxyanions) live here, while organic pollutants live in Molecules. This distinction reflects the professional separation found in environmental testing laboratories.

Molecules (molecules)

The Molecules view manages the 156 molecules in the IsoFind reference catalog (pesticides, PFAS, PAHs, chlorinated solvents, pharmaceuticals, explosives, PCBs, cyanides, perchlorates, dioxins). Each measurement includes the molecule (linked to the catalog), the value and its native unit, normalized value in µg/L, the m/z transition used, method, laboratory, matrix, and an automatically calculated regulatory compliance indicator.

This view is actively coupled with the simulation engine and the CSIA bridge: degradation pathways, isotopic fractionations, and expected metabolites are all accessible from here via the /api/molecules/* endpoints. Thus, the Molecules view serves as both a data store and an access point to the geochemical engine.

Depth Profiles (depth-profiles)

The Depth Profiles view is a derived view: it recomposes measurements from other views based on a common variable—sampling depth. It strictly follows the drilling convention where 0 corresponds to the surface and depth increases downward. Data is grouped into four categories displayed in separate sub-plots.

The value of this view is in revealing vertical stratifications: redox fronts, stratified plumes, or lithological alternations visible through concentration variations. A sample without a defined depth is excluded from this view, consistent with the convention: without depth, the profile does not exist.

Interplay Between Families

The eight families are not independent; they are linked through clear relationships. The Quality view reads all other views, the Depth Profiles view recomposes views that include depth data, the Molecules view activates the CSIA bridge for the simulation engine, and the Isotopes view feeds Nexus matching. This interplay is what makes IsoFind a coherent environment rather than a collection of independent modules.

Learn More

• Molecular Geochemistry Module: detailed look at the Molecules view and the 11 pollutant families.
• Depth Profiles: uses and interpretation of the depth-profiles view.
• CSIA Isotopy: coupling between the Molecules view and the Nexus bridge.
• Report Blocks: how the eight families populate PDF report blocks.