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Wilhelmlab
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Prosit-2025-lac-irt

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modified_sequence
stringlengths
13
133
indexed_retention_time
float64
-40.88
177
[UNIMOD:2114]-AAAAAAAAAAGAAGGR-[]
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[UNIMOD:2114]-AAAAAAAGDSDSWDADAFSVEDPVR-[]
113.590298
[UNIMOD:2114]-AAAAEC[UNIMOD:4]DVVMAATEPELLDDQEAK-[]
132.220584
[UNIMOD:2114]-AAAAGAAAAAAAEGEAPAEMGALLLEK-[]
152.644656
[UNIMOD:2114]-AAAAVSESWPELELAER-[]
118.881758
[UNIMOD:2114]-AAAMDVDTPSGTNSGAGK-[]
31.822554
[UNIMOD:2114]-AAAMDVDTPSGTNSGAGK[UNIMOD:2114]K-[]
38.68369
[UNIMOD:2114]-AADSDDGAVSAPAASDGGVSK-[]
29.007321
[UNIMOD:2114]-AADTQVSETLK-[]
50.073857
[UNIMOD:2114]-AADTQVSETLK[UNIMOD:2114]R-[]
65.260589
[UNIMOD:2114]-AAFAVEPQGPALGSEPMMLGSPTSPK-[]
143.12473
[UNIMOD:2114]-AAFAVEPQGPALGSEPMM[UNIMOD:35]LGSPTSPK-[]
125.698967
[UNIMOD:2114]-AAFSK[UNIMOD:2114]YLTAR-[]
119.117309
[UNIMOD:2114]-AAPMTPAARPEDYEAALNAALADVPELAR-[]
157.901447
[UNIMOD:2114]-AAPVLLR-[]
90.924083
[UNIMOD:2114]-AAQALALLR-[]
103.0576
[UNIMOD:2114]-AASAAAASAAAASAASGSPGPGEGSAGGEK-[]
87.147992
[UNIMOD:2114]-AASGESGTSGGGGSTEEAFMTFYSEVK-[]
127.199846
[UNIMOD:2114]-AASGSGMAQK[UNIMOD:2114]TWELANNMQEAQSIDEIYK-[]
123.445295
[UNIMOD:2114]-AATLILEPAGR-[]
113.409458
[UNIMOD:2114]-AAVAATAAAK-[]
32.676936
[UNIMOD:2114]-AC[UNIMOD:4]GLVASNLNLKPGEC[UNIMOD:4]LR-[]
104.767996
[UNIMOD:2114]-ADDLDFETGDAGASATFPM[UNIMOD:35]QC[UNIMOD:4]SALR-[]
128.563333
[UNIMOD:2114]-ADEIDFTTGDAGASSTYPMQC[UNIMOD:4]SALR-[]
128.153006
[UNIMOD:2114]-ADLLGSILSSMEK[UNIMOD:2114]PPSLGDQETR-[]
167.29455
[UNIMOD:2114]-ADPKYADLPGIAR-[]
61.469326
[UNIMOD:2114]-ADSGTAGGAALAAPAPGPGSGGPGPR-[]
74.975003
[UNIMOD:2114]-AEASATGAC[UNIMOD:4]GEAMAAAEGSSGPAGLTLGR-[]
111.086428
[UNIMOD:2114]-AELQMLLEEEIPSGK-[]
157.008154
[UNIMOD:2114]-AESDWDTVTVLR-[]
117.402634
[UNIMOD:2114]-AESSESFTMASSPAQR-[]
48.437532
[UNIMOD:2114]-AGAPTVSLPELR-[]
113.266063
[UNIMOD:2114]-AGDLSAGFFMEELNTYR-[]
147.04896
[UNIMOD:2114]-AGEENFK[UNIMOD:2114]EELR-[]
98.938181
[UNIMOD:2114]-AGGEAGVTLGQPHLSR-[]
59.904392
[UNIMOD:2114]-AGPESDAQYQFTGIK-[]
92.234329
[UNIMOD:2114]-AIK[UNIMOD:2114]FLEVIK-[]
163.450234
[UNIMOD:2114]-AK[UNIMOD:2114]AAAIGIDLGTTYSC[UNIMOD:4]VGVFQHGK-[]
127.724187
[UNIMOD:2114]-AK[UNIMOD:2114]SK[UNIMOD:2114]NHTTHNQSR-[]
-2.606355
[UNIMOD:2114]-AK[UNIMOD:2114]YGEHEASPDNGQNEFSDIIK-[]
144.998617
[UNIMOD:2114]-ALRYPMAVGLNK[UNIMOD:2114]GHK-[]
89.833613
[UNIMOD:2114]-ALRYPM[UNIMOD:35]AVGLNK-[]
75.701831
[UNIMOD:2114]-ALSDADVQK[UNIMOD:2114]QIK[UNIMOD:2114]HMMAFIEQEANEK-[]
136.815742
[UNIMOD:2114]-ALSTIVSQR-[]
89.489339
[UNIMOD:2114]-AMSSGGSGGGVPEQEDSVLFR-[]
94.624497
[UNIMOD:2114]-ANC[UNIMOD:4]EFSPVSGDK-[]
54.554941
[UNIMOD:2114]-ANC[UNIMOD:4]EFSPVSGDKPC[UNIMOD:4]C[UNIMOD:4]R-[]
45.66089
[UNIMOD:2114]-ANC[UNIMOD:4]ERTFIAIK[UNIMOD:2114]PDGVQR-[]
79.768978
[UNIMOD:2114]-ANEDC[UNIMOD:4]PK-[]
34.658045
[UNIMOD:2114]-APDPVAAETAAQGPTPR-[]
66.018908
[UNIMOD:2114]-APDPWFSTYDSTC[UNIMOD:4]QIAQEIAEK-[]
159.81924
[UNIMOD:2114]-APEINLPGPMSLIDNTK-[]
160.721836
[UNIMOD:2114]-APEVLPKPR-[]
53.902036
[UNIMOD:2114]-APEVLPK[UNIMOD:2114]PR-[]
86.683854
[UNIMOD:2114]-APGQLALFSVSDK[UNIMOD:2114]TGLVEFAR-[]
167.124096
[UNIMOD:2114]-APLDLDK-[]
76.174543
[UNIMOD:2114]-APLDLDK[UNIMOD:2114]YVEIAR-[]
157.216568
[UNIMOD:2114]-APLGGAPR-[]
42.479335
[UNIMOD:2114]-APPSEETPLIPQR-[]
83.662093
[UNIMOD:2114]-APPSVFAEVPQAQPVLVFK-[]
161.950274
[UNIMOD:2114]-APSGLK[UNIMOD:2114]AVVGEK-[]
100.026051
[UNIMOD:2114]-APSHLSVR-[]
31.783966
[UNIMOD:2114]-APTIQTQAQR-[]
33.359011
[UNIMOD:2114]-APTLATAHR-[]
29.924275
[UNIMOD:2114]-APVEHVVADAGAFLR-[]
130.913156
[UNIMOD:2114]-APVGVEK[UNIMOD:2114]K-[]
41.656106
[UNIMOD:2114]-APVK[UNIMOD:2114]K[UNIMOD:2114]LVVK-[]
112.536056
[UNIMOD:2114]-AQISSNSGFK[UNIMOD:2114]-[]
57.547169
[UNIMOD:2114]-AQVAMSTLPVEDEESSESR-[]
80.115398
[UNIMOD:2114]-ARPDDEEGAAVAPGHPLAK[UNIMOD:2114]GYLPLPR-[]
104.035852
[UNIMOD:2114]-ASASGAMAK[UNIMOD:2114]HEQILVLDPPTDLK-[]
113.107323
[UNIMOD:2114]-ASASTQPAALSAEQAK-[]
67.950491
[UNIMOD:2114]-ASEIHMTGPMC[UNIMOD:4]LIENTNGR-[]
69.8752
[UNIMOD:2114]-ASESDTEEFYDAPEDVHLGGGYPVGSPGK[UNIMOD:2114]-[]
128.957545
[UNIMOD:2114]-ASGVAVSDGVIK[UNIMOD:2114]VFNDMK-[]
156.659136
[UNIMOD:2114]-ASMGTLAFDEYGRPFLIIK[UNIMOD:2114]DQDR-[]
154.363098
[UNIMOD:2114]-ASPSLER-[]
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[UNIMOD:2114]-ASTSYDYC[UNIMOD:4]R-[]
26.517242
[UNIMOD:2114]-ASVTLSEAEK-[]
56.232741
[UNIMOD:2114]-ATATGVAEER-[]
31.174742
[UNIMOD:2114]-ATDSWALAVDEQEAAAESLSNLHLK-[]
146.712319
[UNIMOD:2114]-ATDSWALAVDEQEAAVK-[]
108.370095
[UNIMOD:2114]-AVAEVSR-[]
38.419105
[UNIMOD:2114]-AVAVAMAGALIGSEPGPAEELAK-[]
149.082851
[UNIMOD:2114]-AVGK[UNIMOD:2114]NK[UNIMOD:2114]R-[]
17.671632
[UNIMOD:2114]-AVSESQLK-[]
55.361341
[UNIMOD:2114]-AWK[UNIMOD:2114]SGGASHSELIHNLR-[]
65.011171
[UNIMOD:2114]-C[UNIMOD:4]GIFAYLNYHVPR-[]
147.641651
[UNIMOD:2114]-C[UNIMOD:4]NTPTYC[UNIMOD:4]DLGK[UNIMOD:2114]AAK-[]
62.750982
[UNIMOD:2114]-DDDIAALVVDNGSGM[UNIMOD:35]C[UNIMOD:4]KAGFAGDDAPR-[]
145.571984
[UNIMOD:2114]-DDDTAVLVIDNGSGMC[UNIMOD:4]K-[]
159.920031
[UNIMOD:2114]-DM[UNIMOD:35]LDPGLDPAASATAAAAASHDK-[]
111.502587
[UNIMOD:2114]-EEEIAALVIDNGSGMC[UNIMOD:4]K-[]
145.07431
[UNIMOD:2114]-EEEIAALVIDNGSGM[UNIMOD:35]C[UNIMOD:4]K-[]
142.498816
[UNIMOD:2114]-EGSASPPEK[UNIMOD:2114]PR-[]
76.452986
[UNIMOD:2114]-GALGLEGR-[]
61.101973
[UNIMOD:2114]-GAPPGYR-[]
52.519826
[UNIMOD:2114]-GAQPGEPQNTC[UNIMOD:4]SR-[]
142.911761
[UNIMOD:2114]-GEAGAGAGASGGPEASPEAEVVK-[]
58.890973
[UNIMOD:2114]-GEFK[UNIMOD:2114]VHR-[]
36.592729
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Prosit lac 2025 - Retention Time Prediction

A mass-spectrometry dataset for applied machine learning in proteomics, processed and split for the task of retention time prediction.

Dataset Details

  • Curated by: Wilhelmlab - Technical University of Munich - School of Life Sciences - Germany
  • License: CC-BY4.0

Dataset Sources

The data is based on the Klac ChemIntelligence Library.

Uses

The dataset is intended to be used for retention time prediction given a peptide sequence.

Use the following lines to load the data (train/val/test)

# main data for training and evaluation; contains train, val, test splits
main_dataset = load_dataset("Wilhelmlab/prospect-ptms-irt")

Dataset Creation

Curation Rationale

The dataset is intended to serve as a reference benchmark dataset for retention time prediction, processed, split, and ready-to-use for developing deep learning models for this specific task.

Data Collection and Processing

[More Information Needed]

Annotations

The indexed retention time was calculated based on the retention time measured during Liquid Chromotography.

Personal and Sensitive Information

The dataset does not contain any personal, sensitive, or private data.

Recommendations

We recommend using the holdout configuration for solely evaluation models at the end of the research iteration.

Citation

BibTeX:

[More Information Needed]

APA:

Dataset Card Contact

mathias.wilhelm@tum.de

Wilhelmlab, TU Munich, School of Life Sciences, Germany.
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