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robust_key string | scan_id int32 | rt float64 | rt_unit string | rt_s float64 | tic float64 | mz_array list | intensity_array list | n_peaks int32 |
|---|---|---|---|---|---|---|---|---|
MSV/MSV000081289/ccms_peak/Ecoli_Study3/Fullscan/NegativeMode/CMW_solvent_control.mzML | 2 | 0.77126 | second | 0.77126 | 101,545,150 | [
71.0135269165039,
71.9825210571289,
72.00879669189453,
72.99283599853516,
73.01667022705078,
73.02918243408203,
74.02447509765625,
74.99061584472656,
74.99356842041016,
75.00850677490234,
76.00377655029297,
76.0118637084961,
76.01277923583984,
76.96979522705078,
76.98680114746094,
76.9... | [
91222.59375,
4439.05810546875,
15690.763671875,
35819.47265625,
2625.4169921875,
41398.3203125,
35692.23046875,
2931.927978515625,
17557.998046875,
1937425.875,
16580.80859375,
43937.91015625,
3487.842529296875,
125125.5703125,
4842.8466796875,
76914.28125,
14064.080078125,
6437.76... | 1,585 |
MSV/MSV000081289/ccms_peak/Ecoli_Study3/Fullscan/NegativeMode/CMW_solvent_control.mzML | 4 | 2.21487 | second | 2.21487 | 84,489,424 | [
71.01351165771484,
72.00875091552734,
72.5004653930664,
72.99284362792969,
73.02919006347656,
73.38880920410156,
74.02450561523438,
74.89099884033203,
74.99065399169922,
74.9935302734375,
75.00851440429688,
76.00382995605469,
76.0118637084961,
76.9698257446289,
76.98779296875,
77.01280... | [
67051.6171875,
8325.7080078125,
3874.9794921875,
24560.708984375,
59229.0078125,
3478.884521484375,
19394.48828125,
3515.642578125,
3572.914306640625,
19200.248046875,
1930789.25,
8936.453125,
56690.296875,
144224.703125,
59234.640625,
17299.6953125,
3213.642333984375,
3250.3217773... | 1,101 |
MSV/MSV000081289/ccms_peak/Ecoli_Study3/Fullscan/NegativeMode/CMW_solvent_control.mzML | 6 | 3.47126 | second | 3.47126 | 89,918,120 | [
71.01351165771484,
72.00879669189453,
72.99285125732422,
73.0291976928711,
74.02450561523438,
74.99356079101562,
75.00851440429688,
75.02794647216797,
76.01191711425781,
76.96981811523438,
76.98782348632812,
77.01283264160156,
77.01434326171875,
77.96942138671875,
79.02998352050781,
80... | [
70653.53125,
10304.4345703125,
30230.5234375,
52755.046875,
30810.6328125,
31600.80859375,
2098866.5,
4518.775390625,
45873.078125,
144339.953125,
69775.2734375,
22534.064453125,
4650.046875,
8437.396484375,
8158.70068359375,
332738.3125,
30290.294921875,
4447.96630859375,
5823.8... | 1,021 |
MSV/MSV000081289/ccms_peak/Ecoli_Study3/Fullscan/NegativeMode/CMW_solvent_control.mzML | 8 | 4.72563 | second | 4.72563 | 100,168,500 | [
71.0135498046875,
72.00883483886719,
72.99288177490234,
73.02921295166016,
74.02448272705078,
74.99358367919922,
75.00851440429688,
76.00377655029297,
76.01185607910156,
76.2997055053711,
76.96981811523438,
76.98784637451172,
77.01282501220703,
79.02996826171875,
80.01161193847656,
80.... | [
58634.41796875,
7649.42138671875,
29603.337890625,
49660.55859375,
37773.83984375,
11898.8203125,
2069266.125,
12596.873046875,
52172.83984375,
5042.63720703125,
108289.59375,
66777.2421875,
10798.0322265625,
8129.2919921875,
345215.21875,
59312.4296875,
252181.390625,
8260.3789062... | 977 |
MSV/MSV000081289/ccms_peak/Ecoli_Study3/Fullscan/NegativeMode/CMW_solvent_control.mzML | 10 | 6.16863 | second | 6.16863 | 78,871,432 | [
70.56074523925781,
71.01353454589844,
72.0087661743164,
72.99285888671875,
73.02921295166016,
74.0245132446289,
74.9874496459961,
74.99352264404297,
75.00112915039062,
75.00851440429688,
75.91069793701172,
76.0118637084961,
76.9698257446289,
76.98780822753906,
77.01274871826172,
77.969... | [
4650.67724609375,
71054.7421875,
6866.8603515625,
21048.330078125,
59112.37890625,
6731.44091796875,
4019.01904296875,
5699.67578125,
4927.279296875,
2221087,
4550.0302734375,
46585.41015625,
133431.078125,
24701.599609375,
19293.462890625,
7496.88330078125,
403874.6875,
20913.2539... | 947 |
MSV/MSV000081289/ccms_peak/Ecoli_Study3/Fullscan/NegativeMode/CMW_solvent_control.mzML | 12 | 7.42412 | second | 7.42412 | 78,610,712 | [71.01350402832031,72.99286651611328,73.02918243408203,74.99359130859375,75.00851440429688,76.003837(...TRUNCATED) | [48457.25,20687.873046875,53078.5546875,12306.033203125,2253978.5,5303.50439453125,70527.7578125,129(...TRUNCATED) | 899 |
MSV/MSV000081289/ccms_peak/Ecoli_Study3/Fullscan/NegativeMode/CMW_solvent_control.mzML | 14 | 8.67963 | second | 8.67963 | 81,669,504 | [70.82022857666016,70.99195861816406,71.01353454589844,71.80660247802734,72.99281311035156,73.029205(...TRUNCATED) | [4882.08203125,4865.6669921875,63734.60546875,4792.67041015625,19377.984375,40718.3515625,13281.2431(...TRUNCATED) | 923 |
MSV/MSV000081289/ccms_peak/Ecoli_Study3/Fullscan/NegativeMode/CMW_solvent_control.mzML | 16 | 9.93525 | second | 9.93525 | 77,464,880 | [71.01351928710938,71.02469635009766,71.38675689697266,72.00879669189453,72.99284362792969,73.029220(...TRUNCATED) | [48837.0,4485.7822265625,4403.09814453125,7267.72119140625,7772.48486328125,63895.44921875,30247.138(...TRUNCATED) | 910 |
MSV/MSV000081289/ccms_peak/Ecoli_Study3/Fullscan/NegativeMode/CMW_solvent_control.mzML | 18 | 11.3775 | second | 11.3775 | 78,113,544 | [71.01351928710938,72.10151672363281,72.99284362792969,73.02922821044922,74.02452087402344,74.993598(...TRUNCATED) | [45241.73828125,5230.04150390625,20560.42578125,58820.796875,20556.919921875,9222.9443359375,2184618(...TRUNCATED) | 903 |
MSV/MSV000081289/ccms_peak/Ecoli_Study3/Fullscan/NegativeMode/CMW_solvent_control.mzML | 20 | 12.6733 | second | 12.6733 | 73,652,104 | [70.18439483642578,71.01354217529297,72.00879669189453,72.96929168701172,72.99285125732422,73.029205(...TRUNCATED) | [4843.4365234375,49472.3125,5524.4365234375,3970.498291015625,11447.4853515625,55973.0546875,9649.59(...TRUNCATED) | 837 |
End of preview.
ISOSPEC subset v0.1.0
Converted MS1 spectra for ISOSPEC pretraining. One parquet per source mzML, one row per
MS1 scan. Pool definition (v0.1.0): in_corpus & base_conformant & analyzer == "orbitrap"
with a study floor of MIN_STUDY_FILES = 20 files.
- files: 65,120
- scans: 121,646,912
- corpus:
corpus-v0.4.0 - published: 2026-08-27
Load
from datasets import load_dataset
# 121 M scans: stream, don't materialise.
ds = load_dataset("Lwizz/isospec-subset-v0.1.0", split="train", streaming=True)
row = next(iter(ds))
print(row["robust_key"], row["scan_id"], row["n_peaks"], row["tic"])
Per-file stats (one row per mzML) and the global peaks-per-scan envelope live next to the
spectra, not in the train split:
from huggingface_hub import hf_hub_download
import pandas as pd
stats = pd.read_parquet(hf_hub_download(
"Lwizz/isospec-subset-v0.1.0", "stats/file_stats.parquet", repo_type="dataset"))
global_stats = pd.read_parquet(hf_hub_download(
"Lwizz/isospec-subset-v0.1.0", "stats/subset_stats.parquet", repo_type="dataset"))
Schema (one row = one MS1 scan)
| column | type |
|---|---|
robust_key |
string |
scan_id |
int32 |
rt |
double |
rt_unit |
string |
rt_s |
double |
tic |
double |
mz_array |
list<item: double> |
intensity_array |
list<item: double> |
n_peaks |
int32 |
scan_idis the integer scan number (scan=Nin the mzML nativeID), not the Thermo stringcontrollerType=0 controllerNumber=1 scan=1.ticis the per-scan total ion current (MS:1000285).- Arrays are the acquired spectrum: conversion uses Depthcharge with
ms_level=1andpreprocessing_fn=[](the Depthcharge default would drop m/z < 140 and keep top-200 peaks).
Layout
parquet/<repo>/<study>/<path>.parquet spectra
manifest/subset.parquet worklist (one row per mzML)
stats/file_stats.parquet per-file stats
stats/subset_stats.parquet global n_peaks min / mean / max
robust_key = repo/study/path joins a scan row back to file_stats and to the construction
corpus (ledger/corpus.parquet).
Provenance
Source mzML were downloaded from the public metabolomics repositories (MetaboLights / MTBLS,
MassIVE / MSV, Metabolomics Workbench / ST), QC-gated, and converted. Each study remains
under the licence of its original submission — this Hub dataset is a derived conversion, not
a relicence. Construction pipeline: isospec/datasets-construction
(doc/mzml_qc_spec.md).
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