Demo

Process the bundled demonstration dataset end-to-end in INTEGRATOR, without preparing any input files

A complete demonstration project is provided with every INTEGRATOR release as a separate demo download (MRMhub-demo-<version>-<platform>.zip). It contains example converted mzML files together with prepared input files (param.txt, run_order.csv, and a transition list), so peak integration can be run immediately — no input-file preparation is required. The demonstration is therefore the fastest way to verify the installation and to observe the outputs INTEGRATOR produces.

For a new analysis with user-supplied data, see the Quick Start.

1. Download the release

The demo package for the platform (macOS, Windows or Linux) is downloaded from the Releases page and unzipped. Its contents and layout are documented in the accompanying README.txt:

MRMhub-demo-<version>-<platform>/
├── MRMhub                 ← peak-integration executable
├── mrmhub-viz             ← results visualiser
├── MRMhub_plot.r          ← R script for chromatogram PDFs (step 4)
├── param.txt          ┐
├── run_order.csv      ├  input files for the demo dataset
├── feature_list.csv   ┘
├── mzML/                  ← 499 analyses in mzML format
├── QUANT/                 ← QUANT notebook, metadata, bundled long.csv
├── Get-started.html       ← step-by-step instructions
└── README.txt

2. Clear the first-launch security prompt

INTEGRATOR is a portable executable and is not installed. On first launch, the one-time operating system security prompt is cleared (macOS Gatekeeper / Windows “Unblock”). → Installation

3. Run INTEGRATOR on the demo data

MRMhub is launched from the demonstration folder and the four steps are executed in order:

  1. Data Validation — the bundled input files are checked for consistency.
  2. Peak Finding & RT-shift estimation — RT_matrix.csv is produced.
  3. Peak Integration — long.csv and quant_raw.csv are produced.
  4. Generate PDF results (optional) — per-transition / per-sample chromatogram PDFs are written.

→ Processing Workflow

4. Review the results

The integration is inspected in MRMhub-viz, where chromatograms and peak boundaries are examined. → MRMhub-viz

Expected outputs

File Content
RT_matrix.csv Per-sample integration borders (left/right) for each feature
long.csv Integrated peak areas in long format (one row per analysis × feature)
quant_raw.csv Wide-format peak areas

Next step in the pipeline

The exported long.csv can be post-processed with the separate MRMhub-QUANT module for ISTD normalisation, drift/batch correction, calibration, quality control, and reporting:

import_data_mrmhub(path = "path/to/long.csv", import_metadata = TRUE)

→ QUANT documentation ↗