Published November 1, 2022
| Version 3
Dataset
Open
Data files for:Critical assessment of the chemical space covered by LC-HRMS non-targeted analysis
Creators
- 1. University of Amsterdam
- 2. The University of Queensland
Description
This upload contains the data for the review: "Critical assessment of the chemical space covered by LC-HRMS non-targeted analysis".
All the files needed to run the code uploaded to GitHub (https://github.com/tobihul/CEC_review_code) can be found here.
Included is:
- All 2657 structures found in the studied papers with their CID, InChIKey, and SMILES and whether they can be found in MassBank
- All the experimental parameters retrieved for each study in each category along with the general scope of each study
- The file with the CID, MW, XLogP3 and experimental parameters for each of the 61 papers
- The CSV file containing all classes of each of the compounds from the papers
- The CSV with all of the structures used to plot the chemical space of NORMAN SusDat (their CIDs)
Files
All 2657 compounds from the papers.csv
Files
(1.5 MB)
Name | Size | Download all |
---|---|---|
md5:498476c97b8c99276de472a3065f3211
|
374.0 kB | Preview Download |
md5:0b8e1c1d8b9f78237a54d373a8319433
|
162.7 kB | Preview Download |
md5:705012ab74381114996803e4d4f57fcc
|
325.9 kB | Preview Download |
md5:8869223d059f3b89524b16cf88cd6941
|
4.9 kB | Preview Download |
md5:dee96abcdd4acd0ae622ae58f6d8e562
|
458 Bytes | Preview Download |
md5:bef6b85c42aff0aca3ad51a8188ebb5e
|
2.7 kB | Preview Download |
md5:2108ac0e6207866967fcfc976cf2d6d1
|
468 Bytes | Preview Download |
md5:5442223b11c5f17aa116277e93092a5f
|
1.2 kB | Preview Download |
md5:4bccc0556f2ee65a9774d4601b9114b8
|
465 Bytes | Preview Download |
md5:9493322a75a73ed9acb4cd8af7a23902
|
1.1 kB | Preview Download |
md5:0157f19771f9a11858b8abeb0e576f4b
|
844 Bytes | Preview Download |
md5:070bfb6b4d0cba00024b4bde081117f6
|
358 Bytes | Preview Download |
md5:44ec8d3ba30058c09038c33ca980337c
|
1.1 kB | Preview Download |
md5:7addedc4acae0eccfdd9ceffa0f6cbff
|
97 Bytes | Preview Download |
md5:6fc22e00ccabde72a7e52fa7e143063f
|
1.1 kB | Preview Download |
md5:5fb59f7d3e74626e4dbbe82ad9cdfeda
|
432 Bytes | Preview Download |
md5:56640b4c63e31f2371806c15c9e8240e
|
238 Bytes | Preview Download |
md5:19ff7190e3dcb3dfb87d7d1ea6e25a8f
|
427 Bytes | Preview Download |
md5:5f6b22585400495e62fdb28fc6c70f64
|
2.9 kB | Preview Download |
md5:ceb6984ac638ddc31fd69aed33d35500
|
1.9 kB | Preview Download |
md5:4caa83cb12af92265af14bc2529226ef
|
1.8 kB | Preview Download |
md5:9d1d0883f485520d8f46ef8e078a0409
|
169 Bytes | Preview Download |
md5:833b2b3b173aa514f72a5c1934ad90ce
|
166 Bytes | Preview Download |
md5:631dafc688bb3a9fa7315704281a487e
|
662 Bytes | Preview Download |
md5:ad1f47004dadc91a23ecdafe2b81fa2d
|
746 Bytes | Preview Download |
md5:7b9bede876c2660c40d97416f4a34494
|
272 Bytes | Preview Download |
md5:a792cd80fc28f82128ddba7e46eb55de
|
472 Bytes | Preview Download |
md5:694b68f9237f13a847fdcc9b99cce41c
|
2.1 kB | Preview Download |
md5:306e8bb130f11526357a6aee4c88d66e
|
2.3 kB | Preview Download |
md5:83d1a473ddeb6a1b49d8be852f24777c
|
3.8 kB | Preview Download |
md5:6412cb71fe9e796e472f89696a2debe4
|
2.2 kB | Preview Download |
md5:ec886d8db8256788cf61c0437d26aa8b
|
540 Bytes | Preview Download |
md5:66fb51c7232fcb6c6f94a094aabfbac1
|
1.4 kB | Preview Download |
md5:bc01a4bd838dcb10bced7c8e50fab4e7
|
138 Bytes | Preview Download |
md5:d80ebde1043ef36d5492f4344ab7b8a3
|
488 Bytes | Preview Download |
md5:94e00f0fe858a3a1f68d8a61df1ab8f1
|
431 Bytes | Preview Download |
md5:056d712b911ca735df375f4129f279c9
|
492.9 kB | Preview Download |
md5:52862d4d1142e01775280c11eb943ae3
|
491 Bytes | Preview Download |
md5:8c8d0fdd3c0fb87dbe9bf84723632346
|
6.7 kB | Preview Download |
md5:05b8d370f18073dd8bf582f728e709a8
|
258 Bytes | Preview Download |
md5:8aad1ffb4fff2ac6277a1703c9a48854
|
2.3 kB | Preview Download |
md5:7203071d586669f95084c7be278f7f2d
|
195 Bytes | Preview Download |
md5:7a95224ce9870a856224606a570235d0
|
995 Bytes | Preview Download |
md5:fe546e1b6da716375a2053744b88f581
|
895 Bytes | Preview Download |
md5:f9957363d478a72dd8716fcc081c9283
|
59.7 kB | Download |
md5:8f63ae9abf6c1ddce5049beaa32c33ce
|
4.2 kB | Preview Download |
md5:bd3941b2fd335d660bcb83fcda149b17
|
1.9 kB | Preview Download |
md5:109cd23674fcdcfa348b021731ca535c
|
1.1 kB | Preview Download |
md5:648f1595d7cce9de0ffda0580e9f6345
|
681 Bytes | Preview Download |
md5:6b8e4e523fa4691ce7ec7768bc242888
|
561 Bytes | Preview Download |
md5:4fcfac5528f9fe941a095b51275d932d
|
1.3 kB | Preview Download |
md5:d60afab5d9b9ec4fb9a78f70fe213f27
|
613 Bytes | Preview Download |
md5:8c123f36aa4bec5f554399dfe368620b
|
1.6 kB | Preview Download |
md5:0fa5b24f31f1804402d125a0beb20d5b
|
120 Bytes | Preview Download |
md5:27e66da5fe9953aef7bc859e48c85705
|
306 Bytes | Preview Download |
md5:bd8a74ccf62494419b6ee3a86993195c
|
70 Bytes | Preview Download |
md5:f1f5c43e30154058590eb536c143432a
|
413 Bytes | Preview Download |
md5:ebbf8e329d71216f809b2ffd754ca843
|
257 Bytes | Preview Download |
md5:c2dd8750d215e780e50812d0c6b70312
|
1.5 kB | Preview Download |
md5:0e0b3325a730d013020b28b17e7333f3
|
784 Bytes | Preview Download |
md5:4ebd0c0021fd8b5dfa0fdae2ad6d7d2d
|
887 Bytes | Preview Download |
md5:85e311b83c8173e19c9a17b6401a79f6
|
738 Bytes | Preview Download |
md5:91bfddbfea266217b84bd67e26529cc2
|
3.4 kB | Preview Download |