CSU-EP: a framework to produce domain-invariant spectral embeddings for accurate compound identification

❗️❗️❗️[Important] Usage tips: Users can perform EI-MS identification using the CSU-EP method by either uploading EI-MS spectra in .msp format or entering the spectral data manually.

EI-MS spectra can be uploaded in MSP format or manually as follow:

We have provided an example of an EI-MS that can be directly used as input in the Retrieval tab.

❗️❗️❗️[Important] How to use:
1️⃣ Choose the target Database for matching.
2️⃣ Upload an EI-MS spectrum in MSP format or manual input.
3️⃣ (Optional) Enable Monoisotopic Mass Filtering and input the exact mass (e.g., 125.0477) to narrow down candidates.
4️⃣ Click the CSU-EP Retrieval button to start matching.
5️⃣ View the top-10 candidate retrieval results by clicking the candidate structure in the gallery; the corresponding predicted spectrum is displayed and compared with the experimental spectrum:

❗️❗️❗️[Important] Batch Processing:
1️⃣ Select Batch Processing in the retrieval tab.
2️⃣ Choose the target Database (CSU-EP-DB, or MetaboDB).
3️⃣ Upload a .msp file containing multiple spectra (max 100).
4️⃣ (Optional) Enable Monoisotopic Mass Filtering and upload a .txt file (one exact mass per line).
5️⃣ Click Run Batch Identification to process all spectra at once.
6️⃣ Download the generated CSV file containing the top-10 candidates for each spectrum.

❗️❗️❗️[Important] Monoisotopic Mass Filtering:
1️⃣ This function filters candidates within a tolerance of ±0.01 Da of the input mass.
2️⃣ Single Mode: Manually enter the mass in the input box.
3️⃣ Batch Mode: Upload a .txt file. The number of mass values must match the number of spectra in the .msp file.