Defectory — KatzLab Mass Defect Explorer

1. Paste or load CSV data

Choose a CSV file

or drag it here, or paste CSV below

Input CSV

Charge-state scope: Defectory expects a neutral exact mass the built in models usually perform ok for |z| = 1, but, higher charge states will be inaccurate. Feel free to create models for the higher charge states -- e.g., useful for peptides.

2. Choose one or more mass-defect models

Common models live in models.js, so you can expand the shared library without editing this page. Add any number of models to the scoring set below. All models operate on neutral exact masses or singly charged ion m/z values (|z| = 1).

Common model library

Models used for scoring — one model per line

Format: name[TAB]slope[TAB]intercept[TAB]sigma_mDa[TAB]sad[TAB]happy. This field is intentionally editable: paste, duplicate, or modify models directly.

Edit or add one model

Model name

Load selected model into editor

Slope

Intercept

Score width, σ (mDa)

SAD threshold

HAPPY threshold

neutral mass or |z|=1 m/z only
fractional mass = mod(slope × nominal mass + intercept, 1)
score = 100 × exp(−0.5 × (residual_mDa / σ)²)

3. Scored CSV output

0rows processed

0best match HAPPY

0best match REVIEW

0all models SAD

Output

Each row reports its best model plus a compact score for every selected model. A feature is HAPPY if its best model is HAPPY; it is SAD only when even its best model is below that model's SAD threshold.

4. Interactive mass-defect map

Points are colored using each feature's best match across all selected models. Each model can be overlaid independently: toggle its center/slope line, HAPPY boundaries, and REVIEW→SAD boundaries, and choose a color for its center line. Axes assume neutral mass or singly charged m/z (|z| = 1); multiply charged raw m/z values are not comparable to these reference lines.

Model overlays

HappyReviewSadHAPPY boundary (dashed)REVIEW/SAD boundary (dotted)

5. Build your own reference model

Paste known members of a chemical family or feature class. The final CSV field must be a neutral exact mass or singly charged ion m/z (|z| = 1). Do not mix in raw multiply charged m/z values. The wrapped-line fitter estimates slope, intercept, and an empirical score width. The fitted model is then added to the multi-model scoring list rather than replacing everything else.

Reference compounds or features

Custom model name

0reference masses

—circular RMSE, mDa

—median residual, mDa

—maximum residual, mDa

6. Save this model set as a bookmark

The URL stores the selected model definitions, including multiple custom models. It does not store your feature data or the original reference compounds.

Bookmarkable URL