Merge pull request #121 from MassBank/release-2020.03

Release version 2020.03

.scripts/validate.sh

@@ -1,21 +1,7 @@
 #/bin/bash
 DIR="$( cd "$( dirname "${BASH_SOURCE[0]}" )" && pwd )"
-WD="$( pwd )"
-error=0
-for x in "$@"; do
- if [ -d "$x" ]; then
-  cd "$x"
-  $DIR/test.sh *
-  if [ $? -ne 0 ]; then
-   error=1
-  fi
-  cd $WD
- elif [ -f "$x" ]; then
-  $DIR/test.sh "$x" 
-  if [ $? -ne 0 ]; then
-   error=1
-  fi
- fi
-done
-
-if [ $error = "1" ]; then exit 1; fi
+$DIR/MassBank-web/MassBank-Project/MassBank-lib/target/MassBank-lib/MassBank-lib/bin/Validator $@
+if [ $? -ne 0 ]
+then 
+ exit 1
+fi

.scripts/validate_all.sh

@@ -0,0 +1,3 @@
+#!/bin/bash
+bash .scripts/validate.sh ./*
+

.travis.yml

@@ -23,6 +23,7 @@ env:
  - TESTDIR=Fiocruz/
  - TESTDIR=Fukuyama_Univ/
  - TESTDIR=GL_Sciences_Inc/
+ - TESTDIR=HBM4EU/
  - TESTDIR=IPB_Halle/
  - TESTDIR=ISAS_Dortmund/
  - TESTDIR=JEOL_Ltd/

Eawag/EQ299201.txt

@@ -0,0 +1,50 @@
+ACCESSION: EQ299201
+RECORD_TITLE: MCLR; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+
+DATE: 2020.02.03
+AUTHORS: E. Janssen [dtc], B. Lauper [com]
+LICENSE: CC BY SA
+COPYRIGHT: Copyright (C) Eawag 2019
+COMMENT: CONFIDENCE standard compound
+COMMENT: UCHEM_ID 2992
+COMMENT: NaToxAq - Natural Toxins and Drinking Water Quality - From Source to Tap (https://natoxaq.ku.dk)
+CH$NAME: MCLR
+CH$NAME: Microcystin LR
+CH$NAME: (5R,8S,11R,12S,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,19-tetramethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
+CH$COMPOUND_CLASS: NA
+CH$FORMULA: C49H74N10O12
+CH$EXACT_MASS: 994.5488
+CH$SMILES: CO[C@@H](Cc1ccccc1)[C@@H](C)/C=C(C)/C=C/[C@@H]2NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]2C)C(O)=O)C(O)=O
+CH$IUPAC: InChI=1S/C49H74N10O12/c1-26(2)23-37-46(66)58-40(48(69)70)30(6)42(62)55-35(17-14-22-52-49(50)51)45(65)54-34(19-18-27(3)24-28(4)38(71-10)25-33-15-12-11-13-16-33)29(5)41(61)56-36(47(67)68)20-21-39(60)59(9)32(8)44(64)53-31(7)43(63)57-37/h11-13,15-16,18-19,24,26,28-31,34-38,40H,8,14,17,20-23,25H2,1-7,9-10H3,(H,53,64)(H,54,65)(H,55,62)(H,56,61)(H,57,63)(H,58,66)(H,67,68)(H,69,70)(H4,50,51,52)/b19-18+,27-24+/t28-,29-,30-,31+,34-,35-,36+,37-,38-,40+/m0/s1
+CH$LINK: CAS 101043-37-2
+CH$LINK: CHEBI 6925
+CH$LINK: KEGG C05371
+CH$LINK: PUBCHEM CID:445434
+CH$LINK: INCHIKEY ZYZCGGRZINLQBL-GWRQVWKTSA-N
+CH$LINK: CHEMSPIDER 393078
+AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
+AC$INSTRUMENT_TYPE: LC-ESI-QFT
+AC$MASS_SPECTROMETRY: MS_TYPE MS2
+AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
+AC$MASS_SPECTROMETRY: IONIZATION ESI
+AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
+AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
+AC$MASS_SPECTROMETRY: RESOLUTION 17500
+AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
+AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
+AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
+AC$CHROMATOGRAPHY: RETENTION_TIME 8.590 min
+AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
+AC$CHROMATOGRAPHY: SOLVENT B MeOH with 0.1% formic acid
+MS$FOCUSED_ION: BASE_PEAK 498.282
+MS$FOCUSED_ION: PRECURSOR_M/Z 995.556
+MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
+MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
+MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
+MS$DATA_PROCESSING: WHOLE RMassBank 2.99.1
+PK$SPLASH: splash10-0002-0000000009-6d1f3ec3c8bfef9fa131
+PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
+  995.5553 C49H75N10O12+ 1 995.556 -0.72
+PK$NUM_PEAK: 1
+PK$PEAK: m/z int. rel.int.
+  995.5553 20943396 999
+//