Planned intervention: On Thursday March 28th 07:00 UTC Zenodo will be unavailable for up to 5 minutes to perform a database upgrade.
Published March 29, 2020 | Version Version 1.0
Journal article Open

Predicting in-silico electron ionization mass spectra using quantum chemistry (Data Supplement II)

  • 1. Department of Chemistry, UC Davis
  • 2. UC Davis Genome Center

Description

This dataset contains all files in the publication:
Predicting in-silico electron ionization mass spectra using quantum chemistry
#####################
Shunyang Wang(1) (2), Tobias Kind(1), Dean J. Tantillo(2) and Oliver Fiehn(1)
(1) West Coast Metabolomics Center, UC Davis Genome Center, University of California, 451 Health Sciences Drive, Davis, California 95616, United States
(2) Department of Chemistry, University of California, 1 Shields Ave, Davis, California 95616, United States

Content:

1)results: all output files of QCEIMS program in tar.gz 

2)spectra: in-sillico spectra in .jdx format

3)structures: molecular structures in .mol and .tmol format

Version 1.0
March 29 2020

Files

Files (49.0 GB)

Name Size Download all
md5:b31ef0f476e9b3ca9173ec3b0ae02cd5
558.7 MB Download
md5:73a0da16c41809f28479b554e7c09f3a
474.3 MB Download
md5:e907508cc6ed1ebc864e94c5b18c1357
1.1 GB Download
md5:65ea4d3ce006ef45e1e88b618a085164
505.4 MB Download
md5:fa42cc42c6cd16cac7c8b57256606413
459.4 MB Download
md5:20b52d9a9b640fbce5fa7898edad5506
1.3 GB Download
md5:34039ede09fe00bb4d3b211b6e55c750
208 Bytes Download
md5:dabd92038879bd87dd66da5177cd9fbd
719.2 MB Download
md5:fdeb926fe4185b9067b627edd5675f50
504.2 MB Download
md5:5328dc86d93527774b2dc41e45ff0849
1.2 GB Download
md5:d46d02b0ae996b969ec1979e1c17d97c
1.2 GB Download
md5:382056e7efa40bac5ba14f39f97536fa
1.1 GB Download
md5:e8397611f5f55cd15af7c17a5b3518ac
715.4 MB Download
md5:2abf3a841a422d535b1c680d28483ff2
1.8 GB Download
md5:b42a7755500934c8794dfd784cb7b1ed
1.4 GB Download
md5:871820845985ad349d1b9e52b02c8112
1.2 GB Download
md5:743cefc303f355000c35ac94f64a65f8
1.1 GB Download
md5:7dc68c35a27a85be1c2d700be1a66940
225.1 MB Download
md5:c1398b87604b912100205f2976998419
252.4 MB Download
md5:429e8d046d6d30a35c1eb7ca5383c54d
441.1 MB Download
md5:5faadb51aa6b8de5f12a98d7e6f69457
460.9 MB Download
md5:1a155a013fd57c43ca08acfdd8d77ba6
338.9 MB Download
md5:1e2ff38e075ca7c812e169d446fbef9b
561.7 MB Download
md5:7a76b2559e0f6b866a9483a9a85e316c
463.4 MB Download
md5:c1830f67ce5a21b9c960ec6fd0c1b919
239.6 MB Download
md5:bf556469317477cb3e50f3b143083c2b
662.4 MB Download
md5:58b0f44b5d53312ce9a975a9105e1d24
209.4 MB Download
md5:5e36d73d15e1243b641f65c8c8af0211
283.8 MB Download
md5:cdef707295ae0a903113c382e7c7aeb5
373.7 MB Download
md5:bf949508b0d2ec71df66f1bc1f14231f
220.4 MB Download
md5:24720364752e1b5232d2d31720db0e7d
206.4 MB Download
md5:b5e8e7acfb708c99894e5c0af29b207c
290.4 MB Download
md5:f576d6252403c926dd02ae56a061e497
152.3 MB Download
md5:ff8780ce98dce1fb5290db48001fb094
205.9 MB Download
md5:98c5d3ca36a1db0ee2a6ef546ff34968
290.4 MB Download
md5:d2805c7e751bb0429c7d8bbad838868a
392.8 MB Download
md5:3b47204a554ab25c380d111e7a1359f3
111.9 MB Download
md5:0cb01be206217d270281bb441cbf42d9
144.8 MB Download
md5:127200fcb18ae91b4a7462c5d4cdc65e
229.6 MB Download
md5:cdf2193236f6ee01a97dd725bb1491a3
301.9 MB Download
md5:54714af467e093d87744fdec141b768a
205.5 MB Download
md5:44060024fcad54f76bd855dd81a8f63b
68.9 MB Download
md5:c93dddaeed8c7d3c5bd24a90b36dd74c
87.3 MB Download
md5:7786e0f8ae232e8572c1390abb610e81
123.9 MB Download
md5:bc5ffde0e64134c0fc3e4760e08aae78
68.6 MB Download
md5:594d6ce67eb7f16bf3bd22bf4c7b65da
209.7 MB Download
md5:d66f3d28fa4c5de33a098576b6f51e73
500.4 MB Download
md5:6735cd12a35ef66e36270ee6e9787d5e
286.4 MB Download
md5:7a26e3c6a5a8542d870b83aed5e69ce4
648.5 MB Download
md5:c1ab0e3f364d09471c8bef149f63f7fc
657.3 MB Download
md5:06e4ab584e05ec192a96d2f2ca00fa9d
544.0 MB Download
md5:95a53e5634edca9078e2d44f1e0f427d
741.0 MB Download
md5:4decca224c5b9ed8c66b62cafef9aec5
722.7 MB Download
md5:15e7578d02577be2b12e23a19ce08da9
521.7 MB Download
md5:ae41926746e6372758eaab10c87e143c
393.1 MB Download
md5:7274781f73ed75d6c8e8bc5d999d676c
509.6 MB Download
md5:c11889f7d6699966aab77e7e9671d144
512.0 MB Download
md5:a1997fc2ec7a06e6006f664c9c161534
554.2 MB Download
md5:69f17edfeef33d03a5b3d798fa7adb1e
569.5 MB Download
md5:f59b439e8758c60e0e860b856e17268d
648.2 MB Download
md5:5056653abbc67d16a648a5556ad83916
438.0 MB Download
md5:62b48511e7b6b69e3831a0ed4e577346
428.5 MB Download
md5:9d950915900d3c7f3aec559b164b5dab
360.0 MB Download
md5:36193a69bd73addc030ff61d1cf14f65
499.2 MB Download
md5:b80af38a3382781a473087f2ea4bcd07
469.7 MB Download
md5:83c686b7d5f5fb7921b187eb7f9b68b9
648.3 MB Download
md5:be9b493632619c458deb997a48ff7731
440.8 MB Download
md5:5e96ff60bf62285f6af76b65211cd329
337.9 MB Download
md5:315a5f5b2ac66bdc4c5bfb42eac057a4
467.6 MB Download
md5:0d4b231e9a4c1d4d195f8e8f9bd23498
402.9 MB Download
md5:3b5a65431f9469de1d8f1ea872e15dbb
382.3 MB Download
md5:0151b57d78b9009fa34e9eb33c3e6474
420.6 MB Download
md5:599c325b1d4e06fd075a9fea0c53706b
304.4 MB Download
md5:45954dc3e62c9c6dbb401d0b61af8e3f
408.4 MB Download
md5:31d84f61a4698ed13d7a2ed564b10eee
146.6 MB Download
md5:4e07900cddd28f7d706b48035138a45e
446.0 MB Download
md5:4d6490a926efbb78d30bafff49ff9244
365.1 MB Download
md5:918172321fe72c2a3a863977bc8c70bf
439.4 MB Download
md5:b478076e90276221a12238b2bb4c628d
418.8 MB Download
md5:7b8a6b8ea38b35f13e6ec02fc5c70c3a
181.7 MB Download
md5:23ed424346b8cd8f8fc956048444d009
490.4 MB Download
md5:3f457817f0b1d63f98a38e599b48b47d
340.6 MB Download
md5:444ef1ab72bc2d68bcb0adbaf88863ec
369.5 MB Download
md5:07447b4b7068ec37095a69e8a6ea8039
652.1 MB Download
md5:d4923acc619f0fea5005b37bbc9ed9d4
354.5 MB Download
md5:5e548b04b6d0146aed84fba333223427
364.1 MB Download
md5:521aba84a8da109b331c628b2ca6dbb6
365.8 MB Download
md5:1c12a133f005c9273ed587698820ea6a
353.4 MB Download
md5:c858f1d2273133ff6c23258d245abfbd
323.4 MB Download
md5:e70c462204d11562df490dc202be3e21
436.6 MB Download
md5:c809e290964ceecb6898e5d0e7934446
486.9 MB Download
md5:8d9541b865a4399876a24bc7f6553d7a
486.9 MB Download
md5:6efd1ca73ac5241ec8abb15eb5fec261
513.5 MB Download
md5:7d447a83cf4dd11ad2001cfb92a4cf0d
497.1 MB Download
md5:4f3f412a257be27e57e8375116b14efb
416.9 MB Download
md5:6f208901d724b2e900d338b405c07ba2
469.3 MB Download
md5:9a211670ac40a103a3ab3a56ec670b75
468.5 MB Download
md5:b34dad031b17d623c835d37b53a45cf2
457.3 MB Download
md5:3b03a1a77f2ed418ac9879aa66bb1b12
449.4 MB Download
md5:39f7b7dd7a74329fda6f2f12855d4bb0
445.3 MB Download
md5:708ddf40cc2ebc351b322993c2db9a14
436.3 MB Download
md5:b3cf75a13a2187658895dd78b9d61c40
474.3 MB Download
md5:71b312b13ce942d559936a433553dc5c
442.2 MB Download